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1-(5-Chloro-2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)urea
COc1ccc(c(c1)NC(=O)Nc2cc(c(cc2OC)OC)Cl)OC
InChI=1S/C17H19ClN2O5/c1-22-10-5-6-14(23-2)12(7-10)19-17(21)20-13-8-11(18)15(24-3)9-16(13)25-4/h5-9H,1-4H3,(H2,19,20,21)
ZRRJQCABCAENDS-UHFFFAOYSA-N
CSID:275957, http://www.chemspider.com/Chemical-Structure.275957.html (accessed 00:39, Jul 6, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.80 (Adapted Stein & Brown method) Melting Pt (deg C): 208.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-010 (Modified Grain method) Subcooled liquid VP: 4.42E-008 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): 2.13 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033534 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 : 1.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -13.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9181 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9495 (months ) Biowin4 (Primary Survey Model) : 3.4617 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4507 Biowin6 (MITI Non-Linear Model): 0.0900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3504 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): 5.89E-006 Pa (4.42E-008 mm Hg) Log Koa (Koawin est ): 17.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.509 Octanol/air (Koa) model: 5.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3184 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.063E+004 Log Koc: 4.027 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 = 2.331 (BCF = 214.3) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.11E+012 hours (4.626E+010 days) Half-Life from Model Lake : 1.211E+013 hours (5.046E+011 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 1.35e-007 1.26 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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