Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2R,4S)-2-Isobutyl-3-(2-methylbenzoyl)-1,3-thiazolidine-4-carboxylate
O=C(N1[C@H](SC[C@@H]1C(=O)[O-])CC(C)C)c2ccccc2C
InChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/p-1/t13-,14-/m1/s1
MGCDFFGYLJQIKC-ZIAGYGMSSA-M
CSID:5319152, http://www.chemspider.com/Chemical-Structure.5319152.html (accessed 05:16, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.76 (Adapted Stein & Brown method) Melting Pt (deg C): 191.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-009 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 133.6 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.180E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -9.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9387 Biowin2 (Non-Linear Model) : 0.9279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7554 (weeks ) Biowin4 (Primary Survey Model) : 3.9267 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2239 Biowin6 (MITI Non-Linear Model): 0.0394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6386 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): 5.28E-005 Pa (3.96E-007 mm Hg) Log Koa (Koawin est ): 11.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0568 Octanol/air (Koa) model: 0.0897 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.672 Mackay model : 0.82 Octanol/air (Koa) model: 0.878 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3998 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 495.5 Log Koc: 2.695 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: 2.25 (estimated) Volatilization from Water: Henry LC: 1.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.626E+007 hours (3.594E+006 days) Half-Life from Model Lake : 9.411E+008 hours (3.921E+007 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 0.000849 3 1000 Water 20.4 360 1000 Soil 79.5 720 1000 Sediment 0.0979 3.24e+003 0 Persistence Time: 733 hr
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