1-(3-Chlorophenyl)-3-(4,6-dimethoxy-2-pyrimidinyl)urea
COc1cc(nc(n1)NC(=O)Nc2cccc(c2)Cl)OC
InChI=1S/C13H13ClN4O3/c1-20-10-7-11(21-2)17-12(16-10)18-13(19)15-9-5-3-4-8(14)6-9/h3-7H,1-2H3,(H2,15,16,17,18,19)
RNEZGYXFCRBHAI-UHFFFAOYSA-N
CSID:651107, http://www.chemspider.com/Chemical-Structure.651107.html (accessed 17:11, Mar 27, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.37 (Adapted Stein & Brown method) Melting Pt (deg C): 191.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-009 (Modified Grain method) Subcooled liquid VP: 3.62E-007 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): 11.46 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.732 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 : 4.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.283E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -8.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6820 Biowin2 (Non-Linear Model) : 0.7514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1941 (months ) Biowin4 (Primary Survey Model) : 3.3912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2322 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1535 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): 4.83E-005 Pa (3.62E-007 mm Hg) Log Koa (Koawin est ): 12.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0622 Octanol/air (Koa) model: 0.404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.692 Mackay model : 0.833 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.6 Log Koc: 2.044 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 = 1.986 (BCF = 96.81) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 4.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.236E+007 hours (9.318E+005 days) Half-Life from Model Lake : 2.44E+008 hours (1.017E+007 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.000894 1.27 1000 Water 9.34 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.784 1.3e+004 0 Persistence Time: 2.78e+003 hr
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