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2-Benzyl-4-(chloromethyl)-1,3-thiazole
c1ccc(cc1)Cc2nc(cs2)CCl
InChI=1S/C11H10ClNS/c12-7-10-8-14-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
OBQYFPBESLPHHK-UHFFFAOYSA-N
CSID:2283922, http://www.chemspider.com/Chemical-Structure.2283922.html (accessed 18:07, May 21, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.77 (Adapted Stein & Brown method) Melting Pt (deg C): 108.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-005 (Modified Grain method) Subcooled liquid VP: 0.000286 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): 11.45 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.111E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -5.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7124 Biowin2 (Non-Linear Model) : 0.5879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4788 (weeks-months) Biowin4 (Primary Survey Model) : 3.3607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0144 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3379 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): 0.0381 Pa (0.000286 mm Hg) Log Koa (Koawin est ): 9.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E-005 Octanol/air (Koa) model: 0.000507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00283 Mackay model : 0.00625 Octanol/air (Koa) model: 0.039 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8931 E-12 cm3/molecule-sec Half-Life = 1.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.916E+004 Log Koc: 4.282 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 = 2.418 (BCF = 261.8) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6586 hours (274.4 days) Half-Life from Model Lake : 7.197E+004 hours (2999 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.46 32.5 1000 Water 13.8 900 1000 Soil 82 1.8e+003 1000 Sediment 3.67 8.1e+003 0 Persistence Time: 1.41e+003 hr
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