Try beta.chemspider
[4-(2-Methyl-1,3-thiazol-4-yl)phenyl]methanol
n2c(c1ccc(cc1)CO)csc2C
InChI=1S/C11H11NOS/c1-8-12-11(7-14-8)10-4-2-9(6-13)3-5-10/h2-5,7,13H,6H2,1H3
RJHSPNFHEAFWDW-UHFFFAOYSA-N
CSID:5503133, http://www.chemspider.com/Chemical-Structure.5503133.html (accessed 00:06, Jul 6, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.55 (Adapted Stein & Brown method) Melting Pt (deg C): 131.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-007 (Modified Grain method) Subcooled liquid VP: 2.28E-006 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): 376.4 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1255.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.406E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -9.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8632 Biowin2 (Non-Linear Model) : 0.8568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8307 (weeks ) Biowin4 (Primary Survey Model) : 3.6125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2894 Biowin6 (MITI Non-Linear Model): 0.1662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1126 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): 0.000304 Pa (2.28E-006 mm Hg) Log Koa (Koawin est ): 11.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00987 Octanol/air (Koa) model: 0.112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.263 Mackay model : 0.441 Octanol/air (Koa) model: 0.9 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6533 E-12 cm3/molecule-sec Half-Life = 1.004 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 519.5 Log Koc: 2.716 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 = 0.488 (BCF = 3.075) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.403E+007 hours (2.668E+006 days) Half-Life from Model Lake : 6.986E+008 hours (2.911E+007 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000337 24.1 1000 Water 19.3 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 745 hr
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