Methyl 4-(4-chlorophenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
COC(=O)c1c(csc1NC(=O)C2CCCO2)c3ccc(cc3)Cl
InChI=1S/C17H16ClNO4S/c1-22-17(21)14-12(10-4-6-11(18)7-5-10)9-24-16(14)19-15(20)13-3-2-8-23-13/h4-7,9,13H,2-3,8H2,1H3,(H,19,20)
GOROMBWJFRUHNU-UHFFFAOYSA-N
CSID:2206130, http://www.chemspider.com/Chemical-Structure.2206130.html (accessed 13:19, Mar 29, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.62 (Adapted Stein & Brown method) Melting Pt (deg C): 227.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-011 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 3.563 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.918E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -12.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4279 Biowin2 (Non-Linear Model) : 0.2973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2615 (weeks-months) Biowin4 (Primary Survey Model) : 3.5792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2149 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0968 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): 5.75E-007 Pa (4.31E-009 mm Hg) Log Koa (Koawin est ): 16.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22 Octanol/air (Koa) model: 2.88E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1693 E-12 cm3/molecule-sec Half-Life = 0.530 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 424.7 Log Koc: 2.628 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 = 2.135 (BCF = 136.5) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 9.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.123E+011 hours (4.68E+009 days) Half-Life from Model Lake : 1.225E+012 hours (5.105E+010 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 2.27e-005 12.7 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.26 8.1e+003 0 Persistence Time: 1.86e+003 hr
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