Try beta.chemspider
5-(Chloromethyl)-1,2,3-thiadiazole
c1c(snn1)CCl
InChI=1S/C3H3ClN2S/c4-1-3-2-5-6-7-3/h2H,1H2
ZDUBMXQVUKCNNA-UHFFFAOYSA-N
CSID:13552481, http://www.chemspider.com/Chemical-Structure.13552481.html (accessed 15:49, May 11, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.29 (Adapted Stein & Brown method) Melting Pt (deg C): 58.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0104 (Modified Grain method) Subcooled liquid VP: 0.0213 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): 1.298e+004 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.419E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -3.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5721 Biowin2 (Non-Linear Model) : 0.3197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7286 (weeks-months) Biowin4 (Primary Survey Model) : 3.5530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2654 Biowin6 (MITI Non-Linear Model): 0.1189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7187 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): 2.84 Pa (0.0213 mm Hg) Log Koa (Koawin est ): 4.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-006 Octanol/air (Koa) model: 8.28E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.82E-005 Mackay model : 8.45E-005 Octanol/air (Koa) model: 6.62E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0769 E-12 cm3/molecule-sec Half-Life = 9.933 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 119.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.43 Log Koc: 1.483 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: 0.97 (estimated) Volatilization from Water: Henry LC: 6.77E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 101.5 hours (4.23 days) Half-Life from Model Lake : 1205 hours (50.19 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.92 238 1000 Water 47.9 900 1000 Soil 47 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 601 hr
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