4,5-Dimethyl-1,3-thiazole
Cc1c(scn1)C
InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
UWSONZCNXUSTKW-UHFFFAOYSA-N
CSID:56286, http://www.chemspider.com/Chemical-Structure.56286.html (accessed 12:01, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.16 (Adapted Stein & Brown method) Melting Pt (deg C): 24.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.693 (Modified Grain method) MP (exp database): 83.5 deg C BP (exp database): 158 deg C Subcooled liquid VP: 2.52 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): 1750 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3139.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.897E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -3.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8030 Biowin2 (Non-Linear Model) : 0.9280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7994 (weeks ) Biowin4 (Primary Survey Model) : 3.5474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4666 Biowin6 (MITI Non-Linear Model): 0.4982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0029 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): 336 Pa (2.52 mm Hg) Log Koa (Koawin est ): 5.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-009 Octanol/air (Koa) model: 1.58E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.22E-007 Mackay model : 7.14E-007 Octanol/air (Koa) model: 1.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3758 E-12 cm3/molecule-sec Half-Life = 4.502 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 54.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.2 Log Koc: 2.381 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 = 0.907 (BCF = 8.081) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 4.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 134.5 hours (5.603 days) Half-Life from Model Lake : 1556 hours (64.84 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.52 108 1000 Water 29.6 360 1000 Soil 65.7 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 446 hr
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