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[2-(2-Methyl-2-propanyl)-1,3-thiazol-4-yl]methanol
CC(C)(C)c1nc(cs1)CO
InChI=1S/C8H13NOS/c1-8(2,3)7-9-6(4-10)5-11-7/h5,10H,4H2,1-3H3
CRHNCEYQZMSPQA-UHFFFAOYSA-N
CSID:12924642, http://www.chemspider.com/Chemical-Structure.12924642.html (accessed 05:35, Jun 1, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.42 (Adapted Stein & Brown method) Melting Pt (deg C): 75.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000199 (Modified Grain method) Subcooled liquid VP: 0.000605 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): 1224 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16738 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.664E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -7.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6408 Biowin2 (Non-Linear Model) : 0.4929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7686 (weeks ) Biowin4 (Primary Survey Model) : 3.5767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3852 Biowin6 (MITI Non-Linear Model): 0.2766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2931 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): 0.0807 Pa (0.000605 mm Hg) Log Koa (Koawin est ): 9.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.72E-005 Octanol/air (Koa) model: 0.00144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00134 Mackay model : 0.00297 Octanol/air (Koa) model: 0.103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0842 E-12 cm3/molecule-sec Half-Life = 1.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.6 Log Koc: 1.782 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 = 0.178 (BCF = 1.508) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 3.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.92E+006 hours (8.001E+004 days) Half-Life from Model Lake : 2.095E+007 hours (8.729E+005 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.00768 31.8 1000 Water 23 360 1000 Soil 76.9 720 1000 Sediment 0.0796 3.24e+003 0 Persistence Time: 706 hr
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