4-Methyl-5-vinyl-1,3-thiazole
Cc1c(scn1)C=C
InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
QUAMMXIRDIIGDJ-UHFFFAOYSA-N
CSID:14889, http://www.chemspider.com/Chemical-Structure.14889.html (accessed 09:29, Apr 19, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.45 (Adapted Stein & Brown method) Melting Pt (deg C): 21.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.639 (Mean VP of Antoine & Grain methods) MP (exp database): -15 deg C BP (exp database): 66 @ 10 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 787.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1043.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.336E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -4.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7426 Biowin2 (Non-Linear Model) : 0.8591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8477 (weeks ) Biowin4 (Primary Survey Model) : 3.5986 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4079 Biowin6 (MITI Non-Linear Model): 0.3600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1483 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): 77.6 Pa (0.582 mm Hg) Log Koa (Koawin est ): 6.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E-008 Octanol/air (Koa) model: 7.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.4E-006 Mackay model : 3.09E-006 Octanol/air (Koa) model: 6.1E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0495 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 2.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 464.2 Log Koc: 2.667 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 = 1.181 (BCF = 15.16) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 2.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 303 hours (12.63 days) Half-Life from Model Lake : 3400 hours (141.6 days) Removal In Wastewater Treatment: Total removal: 3.06 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.552 5.39 1000 Water 27.7 360 1000 Soil 71.5 720 1000 Sediment 0.176 3.24e+003 0 Persistence Time: 441 hr
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