1,3-Bis(3-chlorophenyl)urea
c1cc(cc(c1)Cl)NC(=O)Nc2cccc(c2)Cl
InChI=1S/C13H10Cl2N2O/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,(H2,16,17,18)
HMOUVTOOMLBCPQ-UHFFFAOYSA-N
CSID:122936, http://www.chemspider.com/Chemical-Structure.122936.html (accessed 05:13, Dec 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.88 (Adapted Stein & Brown method) Melting Pt (deg C): 166.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-007 (Modified Grain method) Subcooled liquid VP: 3.41E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.652 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.205E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -8.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2489 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1647 (months ) Biowin4 (Primary Survey Model) : 3.1114 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0462 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7319 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000455 Pa (3.41E-006 mm Hg) Log Koa (Koawin est ): 12.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0066 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.345 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0164 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3262 Log Koc: 3.514 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.578 (BCF = 378.5) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 6.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+007 hours (6.706E+005 days) Half-Life from Model Lake : 1.756E+008 hours (7.315E+006 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000361 4.28 1000 Water 8.14 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.57 1.3e+004 0 Persistence Time: 2.99e+003 hr
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