Try beta.chemspider
5-Chloro-4-methyl-1,2,3-thiadiazole
Cc1c(snn1)Cl
InChI=1S/C3H3ClN2S/c1-2-3(4)7-6-5-2/h1H3
RRQBJFBRLOWLJR-UHFFFAOYSA-N
CSID:1219919, http://www.chemspider.com/Chemical-Structure.1219919.html (accessed 10:22, Jun 4, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.34 (Adapted Stein & Brown method) Melting Pt (deg C): 53.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0307 (Modified Grain method) Subcooled liquid VP: 0.0562 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): 6024 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.024E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -3.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5557 Biowin2 (Non-Linear Model) : 0.4156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months) Biowin4 (Primary Survey Model) : 3.4197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3594 Biowin6 (MITI Non-Linear Model): 0.2190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0620 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): 7.49 Pa (0.0562 mm Hg) Log Koa (Koawin est ): 4.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E-007 Octanol/air (Koa) model: 9.68E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.45E-005 Mackay model : 3.2E-005 Octanol/air (Koa) model: 7.75E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8360 E-12 cm3/molecule-sec Half-Life = 12.794 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.32E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.04 Log Koc: 1.416 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 = 0.351 (BCF = 2.243) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 49.02 hours (2.042 days) Half-Life from Model Lake : 632 hours (26.33 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.45 307 1000 Water 42.7 900 1000 Soil 51.8 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 616 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight