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Methyl 2-{[(3-chloro-4-methoxybenzoyl)carbamothioyl]amino}benzoate
COc1ccc(cc1Cl)C(=O)NC(=S)Nc2ccccc2C(=O)OC
InChI=1S/C17H15ClN2O4S/c1-23-14-8-7-10(9-12(14)18)15(21)20-17(25)19-13-6-4-3-5-11(13)16(22)24-2/h3-9H,1-2H3,(H2,19,20,21,25)
CBNXOGUYHLPIRY-UHFFFAOYSA-N
CSID:968462, http://www.chemspider.com/Chemical-Structure.968462.html (accessed 07:17, Jun 17, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.79 (Adapted Stein & Brown method) Melting Pt (deg C): 232.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 2.23E-009 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): 1.497 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.329E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -12.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1112 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1291 (months ) Biowin4 (Primary Survey Model) : 3.8528 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4419 Biowin6 (MITI Non-Linear Model): 0.0989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1792 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): 2.97E-007 Pa (2.23E-009 mm Hg) Log Koa (Koawin est ): 16.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 4.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.9757 E-12 cm3/molecule-sec Half-Life = 0.412 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.41 Log Koc: 1.951 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.403 (BCF = 252.9) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.212E+010 hours (3.005E+009 days) Half-Life from Model Lake : 7.868E+011 hours (3.278E+010 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.51e-005 9.88 1000 Water 8.45 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.93e+003 hr
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