Try beta.chemspider
2-[4-(Dimethylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
CN(C)c1ccc(cc1)C2NC(CS2)C(=O)O
InChI=1S/C12H16N2O2S/c1-14(2)9-5-3-8(4-6-9)11-13-10(7-17-11)12(15)16/h3-6,10-11,13H,7H2,1-2H3,(H,15,16)
UVBBPRJLXWJSHK-UHFFFAOYSA-N
CSID:290132, http://www.chemspider.com/Chemical-Structure.290132.html (accessed 02:47, Jul 4, 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) = -1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.93 (Adapted Stein & Brown method) Melting Pt (deg C): 303.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.55E-011 (Modified Grain method) Subcooled liquid VP: 9.87E-008 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): 2193 log Kow used: -1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6945.9 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 : 6.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.23 (KowWin est) Log Kaw used: -9.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6487 Biowin2 (Non-Linear Model) : 0.2603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7758 (weeks ) Biowin4 (Primary Survey Model) : 3.6245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1472 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4630 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): 1.32E-005 Pa (9.87E-008 mm Hg) Log Koa (Koawin est ): 8.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 5.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.00404 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 374.2022 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.580 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.03 Log Koc: 1.892 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: -1.23 (estimated) Volatilization from Water: Henry LC: 6.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+008 hours (5.56E+006 days) Half-Life from Model Lake : 1.456E+009 hours (6.065E+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 0.00345 0.686 1000 Water 39.3 360 1000 Soil 60.6 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 566 hr
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