Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)(3-thienyl)acetic acid
CC(C)(C)OC(=O)N[C@H](C1=CSC=C1)C(=O)O
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m1/s1
VJYLMXXKPBZDHN-MRVPVSSYSA-N
CSID:5385879, http://www.chemspider.com/Chemical-Structure.5385879.html (accessed 19:57, Apr 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.56 (Adapted Stein & Brown method) Melting Pt (deg C): 141.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-006 (Modified Grain method) Subcooled liquid VP: 3.62E-005 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): 994.2 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.173E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -10.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5933 Biowin2 (Non-Linear Model) : 0.3283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7363 (weeks-months) Biowin4 (Primary Survey Model) : 3.9023 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1681 Biowin6 (MITI Non-Linear Model): 0.0937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1967 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): 0.00483 Pa (3.62E-005 mm Hg) Log Koa (Koawin est ): 12.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000622 Octanol/air (Koa) model: 0.488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.022 Mackay model : 0.0474 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2439 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.446 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.64 Log Koc: 1.867 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.091E-006 L/mol-sec Kb Half-Life at pH 8: 3605.720 years Kb Half-Life at pH 7: 3.606E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.115E+008 hours (2.965E+007 days) Half-Life from Model Lake : 7.762E+009 hours (3.234E+008 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 1.29e-005 6.89 1000 Water 22.5 900 1000 Soil 77.4 1.8e+003 1000 Sediment 0.09 8.1e+003 0 Persistence Time: 1.44e+003 hr
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