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3-(3-Chloro-4-methylphenyl)-1-methyl-1-(4-methylphenyl)urea
Cc1ccc(cc1)N(C)C(=O)Nc2ccc(c(c2)Cl)C
InChI=1S/C16H17ClN2O/c1-11-4-8-14(9-5-11)19(3)16(20)18-13-7-6-12(2)15(17)10-13/h4-10H,1-3H3,(H,18,20)
QRNQEJHDGRUUEN-UHFFFAOYSA-N
CSID:846572, http://www.chemspider.com/Chemical-Structure.846572.html (accessed 12:37, Apr 24, 2024)
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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.91 (Adapted Stein & Brown method) Melting Pt (deg C): 173.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-008 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 1.914 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11134 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 : 2.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.417E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -7.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5370 Biowin2 (Non-Linear Model) : 0.1242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2047 (months ) Biowin4 (Primary Survey Model) : 3.1287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0001 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0573 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): 0.000195 Pa (1.46E-006 mm Hg) Log Koa (Koawin est ): 11.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0154 Octanol/air (Koa) model: 0.0993 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.358 Mackay model : 0.552 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8363 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.429 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6839 Log Koc: 3.835 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 = 2.791 (BCF = 618.7) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 2.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.853E+005 hours (2.022E+004 days) Half-Life from Model Lake : 5.295E+006 hours (2.206E+005 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.0135 4.86 1000 Water 8.08 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 8.55 1.3e+004 0 Persistence Time: 2.88e+003 hr
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