Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,4S)-2-(4-Methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
COc1ccc(cc1)[C@@H]2N[C@H](CS2)C(=O)O
InChI=1S/C11H13NO3S/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/t9-,10-/m1/s1
ZQRSXNJVEHLFCE-NXEZZACHSA-N
CSID:635956, http://www.chemspider.com/Chemical-Structure.635956.html (accessed 21:43, Jun 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) = -1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.10 (Adapted Stein & Brown method) Melting Pt (deg C): 302.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-010 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 3129 log Kow used: -1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1156.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.33 (KowWin est) Log Kaw used: -8.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9921 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0013 (weeks ) Biowin4 (Primary Survey Model) : 4.0085 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4656 Biowin6 (MITI Non-Linear Model): 0.2075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8694 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): 2.45E-005 Pa (1.84E-007 mm Hg) Log Koa (Koawin est ): 7.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.122 Octanol/air (Koa) model: 1.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.815 Mackay model : 0.907 Octanol/air (Koa) model: 0.000866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.3795 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.2 Log Koc: 2.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.33 (estimated) Volatilization from Water: Henry LC: 2.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.497E+007 hours (1.457E+006 days) Half-Life from Model Lake : 3.815E+008 hours (1.589E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00702 1.29 1000 Water 39.3 360 1000 Soil 60.6 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 564 hr
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