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Ethyl 2-{[(3-chlorophenyl)carbamoyl]amino}-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)Nc2cccc(c2)Cl)C(=O)OCC)C
InChI=1S/C20H24ClN3O4S/c1-5-24(6-2)18(25)16-12(4)15(19(26)28-7-3)17(29-16)23-20(27)22-14-10-8-9-13(21)11-14/h8-11H,5-7H2,1-4H3,(H2,22,23,27)
YCDROOQRRCFSMV-UHFFFAOYSA-N
CSID:1146962, http://www.chemspider.com/Chemical-Structure.1146962.html (accessed 05:07, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.22 (Adapted Stein & Brown method) Melting Pt (deg C): 254.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-010 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): 0.6494 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.958E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -16.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7956 Biowin2 (Non-Linear Model) : 0.8931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0359 (months ) Biowin4 (Primary Survey Model) : 3.4164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1096 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8765 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 20.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 4.28E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.6244 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3256 Log Koc: 3.513 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.399 (BCF = 250.4) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.47E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.335E+014 hours (3.473E+013 days) Half-Life from Model Lake : 9.093E+015 hours (3.789E+014 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 7.46e-008 2.86 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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