- 2 of 2 defined stereocentres
Dimethyl (2aS,7bS)-1-(1-pyrrolidinyl)cyclobuta[b][1]benzothiophene-2,2a(7bH)-dicarboxylate
COC(=O)C1=C([C@H]2[C@@]1(Sc3c2cccc3)C(=O)OC)N4CCCC4
InChI=1S/C18H19NO4S/c1-22-16(20)14-15(19-9-5-6-10-19)13-11-7-3-4-8-12(11)24-18(13,14)17(21)23-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-,18-/m0/s1
WEPFRJIQIIGTEM-UGSOOPFHSA-N
CSID:13099470, http://www.chemspider.com/Chemical-Structure.13099470.html (accessed 12:38, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.63 (Adapted Stein & Brown method) Melting Pt (deg C): 154.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-007 (Modified Grain method) Subcooled liquid VP: 4.58E-006 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): 569.7 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 179.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -11.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5969 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1745 (months ) Biowin4 (Primary Survey Model) : 3.2973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4576 Biowin6 (MITI Non-Linear Model): 0.2199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3316 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): 0.000611 Pa (4.58E-006 mm Hg) Log Koa (Koawin est ): 13.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00491 Octanol/air (Koa) model: 10.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.151 Mackay model : 0.282 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.5743 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.065 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6691 Log Koc: 3.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.071E-003 L/mol-sec Kb Half-Life at pH 8: 10.607 years Kb Half-Life at pH 7: 106.073 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.168 (BCF = 14.73) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.254E+009 hours (3.023E+008 days) Half-Life from Model Lake : 7.914E+010 hours (3.297E+009 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 1.08e-006 1.96 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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