Ethyl 1-[(3-chloro-1-benzothiophen-2-yl)carbonyl]prolinate
CCOC(=O)C1CCCN1C(=O)c2c(c3ccccc3s2)Cl
InChI=1S/C16H16ClNO3S/c1-2-21-16(20)11-7-5-9-18(11)15(19)14-13(17)10-6-3-4-8-12(10)22-14/h3-4,6,8,11H,2,5,7,9H2,1H3
AMSPDGCGOZGYJZ-UHFFFAOYSA-N
CSID:2237743, http://www.chemspider.com/Chemical-Structure.2237743.html (accessed 04:36, Apr 19, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.57 (Adapted Stein & Brown method) Melting Pt (deg C): 193.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-009 (Modified Grain method) Subcooled liquid VP: 2.84E-007 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): 13.65 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -9.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7886 Biowin2 (Non-Linear Model) : 0.9511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3320 (weeks-months) Biowin4 (Primary Survey Model) : 3.6294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3380 Biowin6 (MITI Non-Linear Model): 0.0689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7181 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): 3.79E-005 Pa (2.84E-007 mm Hg) Log Koa (Koawin est ): 12.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0792 Octanol/air (Koa) model: 0.462 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.741 Mackay model : 0.864 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8537 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3299 Log Koc: 3.518 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec Kb Half-Life at pH 8: 13.400 years Kb Half-Life at pH 7: 133.996 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.762 (BCF = 57.78) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.224E+007 hours (2.177E+006 days) Half-Life from Model Lake : 5.699E+008 hours (2.374E+007 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.000778 8.06 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.438 8.1e+003 0 Persistence Time: 1.81e+003 hr
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