- 1 of 2 defined stereocentres
(4R)-2-Phenyl-1,3-thiazolidine-4-carboxylic acid
C1[C@H](NC(S1)C2=CC=CC=C2)C(=O)O
InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)/t8-,9?/m0/s1
AZDYQBFYMBALBY-IENPIDJESA-N
CSID:9184354, http://www.chemspider.com/Chemical-Structure.9184354.html (accessed 17:07, Apr 20, 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) = -1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.45 (Adapted Stein & Brown method) Melting Pt (deg C): 298.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-010 (Modified Grain method) Subcooled liquid VP: 7.14E-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): 5308 log Kow used: -1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2148.8 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 : 4.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.278E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.41 (KowWin est) Log Kaw used: -7.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0025 Biowin2 (Non-Linear Model) : 0.9731 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1478 (weeks ) Biowin4 (Primary Survey Model) : 3.9796 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3675 Biowin6 (MITI Non-Linear Model): 0.1551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8937 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): 9.52E-005 Pa (7.14E-007 mm Hg) Log Koa (Koawin est ): 6.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0315 Octanol/air (Koa) model: 5.33E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.532 Mackay model : 0.716 Octanol/air (Koa) model: 4.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.2985 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.5 Log Koc: 2.224 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: -1.41 (estimated) Volatilization from Water: Henry LC: 4.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.934E+006 hours (8.057E+004 days) Half-Life from Model Lake : 2.109E+007 hours (8.789E+005 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 0.0322 1.46 1000 Water 40.3 360 1000 Soil 59.5 720 1000 Sediment 0.0738 3.24e+003 0 Persistence Time: 524 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight