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Ethyl 5-acetyl-4-methyl-2-{[(2-phenylcyclopropyl)carbonyl]amino}-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)C2CC2c3ccccc3)C(=O)C)C
InChI=1S/C20H21NO4S/c1-4-25-20(24)16-11(2)17(12(3)22)26-19(16)21-18(23)15-10-14(15)13-8-6-5-7-9-13/h5-9,14-15H,4,10H2,1-3H3,(H,21,23)
DDUWIOCNYVVQCA-UHFFFAOYSA-N
CSID:534423, http://www.chemspider.com/Chemical-Structure.534423.html (accessed 23:09, May 5, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.08 (Adapted Stein & Brown method) Melting Pt (deg C): 229.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-011 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 2.124 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.855E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -12.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1993 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3141 (weeks-months) Biowin4 (Primary Survey Model) : 3.5918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3504 Biowin6 (MITI Non-Linear Model): 0.0922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8777 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): 4.41E-007 Pa (3.31E-009 mm Hg) Log Koa (Koawin est ): 16.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8 Octanol/air (Koa) model: 1.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9820 E-12 cm3/molecule-sec Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1231 Log Koc: 3.090 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 = 1.467 (BCF = 29.28) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 3.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.117E+011 hours (1.299E+010 days) Half-Life from Model Lake : 3.401E+012 hours (1.417E+011 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 1.07e-005 15.1 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.88e+003 hr
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