Try beta.chemspider
- 1 of 1 defined stereocentres
2-(1-Benzothiophen-3-ylmethyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-proline
O=C(OC(C)(C)C)N1CCC[C@@]1(C(=O)O)Cc2c3ccccc3sc2
InChI=1S/C19H23NO4S/c1-18(2,3)24-17(23)20-10-6-9-19(20,16(21)22)11-13-12-25-15-8-5-4-7-14(13)15/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,21,22)/t19-/m0/s1
VHTJAARWOIEFMD-IBGZPJMESA-N
CSID:5486241, http://www.chemspider.com/Chemical-Structure.5486241.html (accessed 06:26, Jun 1, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.71 (Adapted Stein & Brown method) Melting Pt (deg C): 206.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.63E-010 (Modified Grain method) Subcooled liquid VP: 5.61E-008 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): 0.7992 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.946E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -10.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4145 Biowin2 (Non-Linear Model) : 0.0342 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2192 (months ) Biowin4 (Primary Survey Model) : 3.5300 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0445 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8433 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): 7.48E-006 Pa (5.61E-008 mm Hg) Log Koa (Koawin est ): 15.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.401 Octanol/air (Koa) model: 1.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.7392 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6836 Log Koc: 3.835 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.135E-019 L/mol-sec Kb Half-Life at pH 8: 1.029E+017 years Kb Half-Life at pH 7: 1.029E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.799E+009 hours (1.583E+008 days) Half-Life from Model Lake : 4.144E+010 hours (1.727E+009 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 2.63e-005 2.96 1000 Water 6.38 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.43e+003 hr
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