Try beta.chemspider
4-(Chloromethyl)-2-isopropyl-1,3-thiazole
CC(C)c1nc(cs1)CCl
InChI=1S/C7H10ClNS/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3
YGTDRZIMYRYHHD-UHFFFAOYSA-N
CSID:2043882, http://www.chemspider.com/Chemical-Structure.2043882.html (accessed 04:25, Jul 8, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.32 (Adapted Stein & Brown method) Melting Pt (deg C): 54.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0155 (Modified Grain method) Subcooled liquid VP: 0.029 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): 96.83 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.700E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -3.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6072 Biowin2 (Non-Linear Model) : 0.3183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5629 (weeks-months) Biowin4 (Primary Survey Model) : 3.4251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1342 Biowin6 (MITI Non-Linear Model): 0.0527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4782 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): 3.87 Pa (0.029 mm Hg) Log Koa (Koawin est ): 7.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E-007 Octanol/air (Koa) model: 3.68E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.8E-005 Mackay model : 6.21E-005 Octanol/air (Koa) model: 0.000294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3670 E-12 cm3/molecule-sec Half-Life = 2.449 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1387 Log Koc: 3.142 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 = 1.803 (BCF = 63.49) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 2.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 268.9 hours (11.21 days) Half-Life from Model Lake : 3045 hours (126.9 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.32 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.37 58.8 1000 Water 18.2 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.733 8.1e+003 0 Persistence Time: 1.08e+003 hr
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