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Dimethyl 2-({[2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CC(C)(C)c1ccccc1OCC(=O)Nc2c(c3c(s2)CCC3C(=O)OC)C(=O)OC
InChI=1S/C23H27NO6S/c1-23(2,3)14-8-6-7-9-15(14)30-12-17(25)24-20-19(22(27)29-5)18-13(21(26)28-4)10-11-16(18)31-20/h6-9,13H,10-12H2,1-5H3,(H,24,25)
BVCOGQFJTOPAPL-UHFFFAOYSA-N
CSID:2068824, http://www.chemspider.com/Chemical-Structure.2068824.html (accessed 07:23, Jul 15, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.45 (Adapted Stein & Brown method) Melting Pt (deg C): 241.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-012 (Modified Grain method) Subcooled liquid VP: 7.39E-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): 0.04429 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.461E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -12.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1513 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0209 (months ) Biowin4 (Primary Survey Model) : 3.6549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5022 Biowin6 (MITI Non-Linear Model): 0.1892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6211 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): 9.85E-008 Pa (7.39E-010 mm Hg) Log Koa (Koawin est ): 18.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.4 Octanol/air (Koa) model: 4.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.4213 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.404 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3742 Log Koc: 3.573 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec Kb Half-Life at pH 8: 100.335 days Kb Half-Life at pH 7: 2.747 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.407 (BCF = 2553) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 2.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.261E+011 hours (1.776E+010 days) Half-Life from Model Lake : 4.649E+012 hours (1.937E+011 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 1.92e-005 2.81 1000 Water 4.77 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 3.98e+003 hr
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