1,3-Thiazole
c1cscn1
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
FZWLAAWBMGSTSO-UHFFFAOYSA-N
CSID:8899, http://www.chemspider.com/Chemical-Structure.8899.html (accessed 12:58, 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) = 0.99 Log Kow (Exper. database match) = 0.44 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.84 (Adapted Stein & Brown method) Melting Pt (deg C): -12.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods) BP (exp database): 118 deg C VP (exp database): 1.72E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.378e+004 log Kow used: 0.44 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.561E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.44 (exp database) Log Kaw used: -3.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7070 Biowin2 (Non-Linear Model) : 0.8581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0111 (weeks ) Biowin4 (Primary Survey Model) : 3.7249 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4836 Biowin6 (MITI Non-Linear Model): 0.6056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 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): 2.29E+003 Pa (17.2 mm Hg) Log Koa (Koawin est ): 4.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-009 Octanol/air (Koa) model: 4.32E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.72E-008 Mackay model : 1.05E-007 Octanol/air (Koa) model: 3.45E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4000 E-12 cm3/molecule-sec Half-Life = 7.640 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 91.680 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.6E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 89.71 Log Koc: 1.953 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 = 0.500 (BCF = 3.162) log Kow used: 0.44 (expkow database) Volatilization from Water: Henry LC: 3.83E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 142 hours (5.916 days) Half-Life from Model Lake : 1626 hours (67.76 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.74 182 1000 Water 44.2 360 1000 Soil 49 720 1000 Sediment 0.083 3.24e+003 0 Persistence Time: 371 hr
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