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1-(4-Methylphenyl)-3-(2-phenyl-2-propanyl)urea
Cc1ccc(cc1)NC(=O)NC(C)(C)c2ccccc2
InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)
NNYRZQHKCHEXSD-UHFFFAOYSA-N
CSID:35899, http://www.chemspider.com/Chemical-Structure.35899.html (accessed 15:43, May 21, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.31 (Adapted Stein & Brown method) Melting Pt (deg C): 160.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-008 (Modified Grain method) MP (exp database): 203 deg C VP (exp database): 3.39E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.95E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.981 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.2 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0075 mg/L Wat Sol (Exper. database match) = 1.20 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-011 atm-m3/mole Group Method: Incomplete Exper Database: 9.98E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.595E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -7.389 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6186 Biowin2 (Non-Linear Model) : 0.4628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3412 (weeks-months) Biowin4 (Primary Survey Model) : 3.2435 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0976 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6698 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): 2.6E-005 Pa (1.95E-007 mm Hg) Log Koa (Koawin est ): 11.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 0.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0589 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6855 Log Koc: 3.836 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 = 2.610 (BCF = 407.3) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 9.98E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 9.61E+005 hours (4.004E+004 days) Half-Life from Model Lake : 1.048E+007 hours (4.368E+005 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0117 4.42 1000 Water 10.8 900 1000 Soil 84 1.8e+003 1000 Sediment 5.14 8.1e+003 0 Persistence Time: 1.85e+003 hr
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