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Ethyl 4-{[cyclohexyl(4-fluorobenzyl)carbamothioyl]amino}benzoate
CCOC(=O)c1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)C3CCCCC3
InChI=1S/C23H27FN2O2S/c1-2-28-22(27)18-10-14-20(15-11-18)25-23(29)26(21-6-4-3-5-7-21)16-17-8-12-19(24)13-9-17/h8-15,21H,2-7,16H2,1H3,(H,25,29)
OTAMZAPTSCFJEH-UHFFFAOYSA-N
CSID:3304504, http://www.chemspider.com/Chemical-Structure.3304504.html (accessed 21:57, Apr 28, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.20 (Adapted Stein & Brown method) Melting Pt (deg C): 212.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-010 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 0.1466 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -7.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1245 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9621 (months ) Biowin4 (Primary Survey Model) : 3.6975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1376 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9449 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): 3.84E-006 Pa (2.88E-008 mm Hg) Log Koa (Koawin est ): 13.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.781 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.4744 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.007 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9301 Log Koc: 3.969 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.194E-004 L/mol-sec Kb Half-Life at pH 8: 35.456 years Kb Half-Life at pH 7: 354.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.022 (BCF = 1.053e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 6.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.938E+006 hours (8.076E+004 days) Half-Life from Model Lake : 2.115E+007 hours (8.811E+005 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.0163 2.01 1000 Water 2.48 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 58 1.3e+004 0 Persistence Time: 4.31e+003 hr
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