Try beta.chemspider
- 1 of 1 defined stereocentres
4-(3-{(2R)-3-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl}propyl)benzoic acid
C1CCC(CC1)(CCN2[C@H](SCC2=O)CCCC3=CC=C(C=C3)C(=O)O)O
InChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25)/t19-/m1/s1
BCZCFHAXZSPKAV-LJQANCHMSA-N
CSID:5293115, http://www.chemspider.com/Chemical-Structure.5293115.html (accessed 20:27, Apr 26, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.34 (Adapted Stein & Brown method) Melting Pt (deg C): 246.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-015 (Modified Grain method) Subcooled liquid VP: 1.08E-012 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): 0.62 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.159 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 : 3.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.565E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -14.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8189 Biowin2 (Non-Linear Model) : 0.8048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0806 (months ) Biowin4 (Primary Survey Model) : 3.2741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4242 Biowin6 (MITI Non-Linear Model): 0.1566 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8806 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): 1.44E-010 Pa (1.08E-012 mm Hg) Log Koa (Koawin est ): 19.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+004 Octanol/air (Koa) model: 3.71E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.5105 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1542 Log Koc: 3.188 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: 4.39 (estimated) Volatilization from Water: Henry LC: 3.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.911E+013 hours (1.213E+012 days) Half-Life from Model Lake : 3.175E+014 hours (1.323E+013 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000241 2.63 1000 Water 7.91 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 6.04 1.3e+004 0 Persistence Time: 3.04e+003 hr
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