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EC number: 247-201-1 | CAS number: 25711-72-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
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- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
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- Nanomaterial pour density
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- Endpoint summary
- Stability
- Biodegradation
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- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
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- Additional toxicological data

Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material: 1-(3-aminophenyl)urea
- Molecular formula: C7 H9 N3 O
- Molecular weight: 151.168 g/mol
- Smiles notation: O=C(Nc1cccc(N)c1)N
- InChl: 1S/C7H9N3O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
- Substance type: Organic
- Physical state: Solid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 17.87 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 1.2521 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of 1-(3-aminophenyl)urea was estimated to be 17.87 L/kg (log Koc=1.2521) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1-(3-aminophenyl)urea has a negligible sorption to soil and sediment and therefore have rapid migration to ground water.
- Executive summary:
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical
1-(3-aminophenyl)urea (CAS No. 25711 -72 -2). The soil adsorption coefficient i.e Koc value of 1-(3-aminophenyl)urea was estimated to be 17.87 L/kg (log Koc= 1.2521) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1-(3-aminophenyl)urea has a negligible sorption to soil and sediment and therefore have rapid migration to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(Nc1cccc(N)c1)N
CHEM :
MOL FOR: C7 H9 N3 O1
MOL WT : 151.17
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.182
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3009
Fragment Correction(s):
2 Nitrogen to non-fused aromatic ring ... : -1.0450
1 Urea (N-CO-N) ....................... : -1.0038
Corrected Log Koc .................................. : 1.2521
Estimated Koc: 17.87 L/kg <===========
Description of key information
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical
1-(3-aminophenyl)urea (CAS No. 25711 -72 -2). The soil adsorption coefficient i.e Koc value of 1-(3-aminophenyl)urea was estimated to be 17.87 L/kg (log Koc= 1.2521) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1-(3-aminophenyl)urea has a negligible sorption to soil and sediment and therefore have rapid migration to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 17.87
Additional information
Various predicted data for the target compound 1-(3-aminophenyl)urea(CAS No. 25711-72-2) were reviewed for the adsorption end point which are summarized as below:
Using the KOCWIN Program (v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of test chemical 1-(3-aminophenyl)urea (CAS No. 25711 -72 -2) was predicted. The soil adsorption coefficient i.e Koc value of 1-(3-aminophenyl)urea was estimated to be 17.87 L/kg (log Koc= 1.2521) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test substance 1-(3-aminophenyl)urea was estimated using Adsorption Coefficient module (v12.1.0.50374) program at pH 0-3, 4, 5, 6, 7-10, 11, 12, 13 and 14 as Koc approx. 1, 3.96, 12.3, 15.6, 16.1, 16.0, 15.0, 9.19 and 2.00, respectively (Log Koc ranges from 0.3 ± 1.0 to 1.2 ± 1.0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
In an another prediction done by using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test substance 1-(3-aminophenyl)urea (CAS no. 25711 -72 -2) was estimated to be 20.76 (log Koc = 1.317) and 22.76 (log Koc = 1.357) at pH 5.5 and 7.4, respectively.
Additional soil adsorption coefficient i.e Koc value of test chemical 1 -(3 -aminophenyl)urea (CAS No. 25711 -72 -2) was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 1 -(3 -aminophenyl)urea was estimated to be 1.0, 4.55, 14.1, 17.9, 18.4 and 18.5 at pH 1 -3, 4, 5, 6, 7 and 8 -10 (at 25 deg C), respectively.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance 1 -(3 -aminophenyl) urea was estimated to be 31.9 L/kg (log Koc = 1.503) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1-(3-aminophenyl)urea is mobile in soil.
On the basis of above results for target chemical 1-(3-aminophenyl)urea (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance 1-(3-aminophenyl)urea ranges from 1 – 31.9 indicating that the test chemical has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.
[LogKoc: 1.2521]
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