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Isopropyl 5-{[(1-benzofuran-2-ylcarbonyl)carbamothioyl]amino}-2-chlorobenzoate
CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)NC(=O)c2cc3ccccc3o2
InChI=1S/C20H17ClN2O4S/c1-11(2)26-19(25)14-10-13(7-8-15(14)21)22-20(28)23-18(24)17-9-12-5-3-4-6-16(12)27-17/h3-11H,1-2H3,(H2,22,23,24,28)
MECIDTPBLVSRPW-UHFFFAOYSA-N
CSID:3190575, http://www.chemspider.com/Chemical-Structure.3190575.html (accessed 00:54, Apr 30, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.09 (Adapted Stein & Brown method) Melting Pt (deg C): 252.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-013 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.09511 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0053533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.235E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -11.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9611 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1031 (months ) Biowin4 (Primary Survey Model) : 3.7208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0910 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6185 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): 2.27E-008 Pa (1.7E-010 mm Hg) Log Koa (Koawin est ): 16.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 132 Octanol/air (Koa) model: 1.9E+004 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 = 48.1907 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.663 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 : 2112 Log Koc: 3.325 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.653E-003 L/mol-sec Kb Half-Life at pH 8: 3.301 years Kb Half-Life at pH 7: 33.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.270 (BCF = 1861) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 4.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.61E+010 hours (1.088E+009 days) Half-Life from Model Lake : 2.847E+011 hours (1.186E+010 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.00148 5.33 1000 Water 5.54 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 23.8 1.3e+004 0 Persistence Time: 3.68e+003 hr
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