Try beta.chemspider
1,3-Thiazolidine-4-carboxylic acid
C1C(NCS1)C(=O)O
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
DZLNHFMRPBPULJ-UHFFFAOYSA-N
CSID:9546, http://www.chemspider.com/Chemical-Structure.9546.html (accessed 16:09, May 11, 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) = -3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.66 (Adapted Stein & Brown method) Melting Pt (deg C): 276.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) MP (exp database): 196.5 deg C Subcooled liquid VP: 6.6E-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): 3.008e+005 log Kow used: -3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5715e+005 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 : 5.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.000E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.04 (KowWin est) Log Kaw used: -6.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9107 Biowin2 (Non-Linear Model) : 0.9464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2939 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0845 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5823 Biowin6 (MITI Non-Linear Model): 0.4688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9996 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0088 Pa (6.6E-005 mm Hg) Log Koa (Koawin est ): 3.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000341 Octanol/air (Koa) model: 1.01E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0122 Mackay model : 0.0265 Octanol/air (Koa) model: 8.07E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9684 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.435 Log Koc: 0.647 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: -3.04 (estimated) Volatilization from Water: Henry LC: 5.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+005 hours (5185 days) Half-Life from Model Lake : 1.358E+006 hours (5.656E+004 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 0.131 2.05 1000 Water 37.3 208 1000 Soil 62.5 416 1000 Sediment 0.0646 1.87e+003 0 Persistence Time: 321 hr
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