2,4-Dimethyl-1,3-thiazole
Cc1csc(n1)C
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
OBSLLHNATPQFMJ-UHFFFAOYSA-N
CSID:10470, http://www.chemspider.com/Chemical-Structure.10470.html (accessed 00:02, 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) = 2.09 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): 4.83 (Mean VP of Antoine & Grain methods) BP (exp database): 146 deg C VP (exp database): 5.08E+00 mm Hg at 25 deg C 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]: 4.110E-004 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): 677 Pa (5.08 mm Hg) Log Koa (Koawin est ): 5.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.43E-009 Octanol/air (Koa) model: 1.58E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.6E-007 Mackay model : 3.54E-007 Octanol/air (Koa) model: 1.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7523 E-12 cm3/molecule-sec Half-Life = 2.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.3 Log Koc: 2.372 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 3.37 54 1000 Water 30 360 1000 Soil 66.5 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 437 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight