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O-Ethyl S-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl] carbonodithioate
CCOC(=S)SCc1cn2ccc(cc2n1)C
InChI=1S/C12H14N2OS2/c1-3-15-12(16)17-8-10-7-14-5-4-9(2)6-11(14)13-10/h4-7H,3,8H2,1-2H3
YNJALGVTFFIBEX-UHFFFAOYSA-N
CSID:3645972, http://www.chemspider.com/Chemical-Structure.3645972.html (accessed 01:11, May 3, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.82 (Adapted Stein & Brown method) Melting Pt (deg C): 167.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-008 (Modified Grain method) Subcooled liquid VP: 1.55E-006 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): 49.21 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.739E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -9.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6754 Biowin2 (Non-Linear Model) : 0.4510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5357 (weeks-months) Biowin4 (Primary Survey Model) : 3.3949 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0119 Biowin6 (MITI Non-Linear Model): 0.0171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0217 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): 0.000207 Pa (1.55E-006 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0145 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.344 Mackay model : 0.537 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3473 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.31 Log Koc: 1.647 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 = 1.635 (BCF = 43.19) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 2.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.273E+008 hours (1.364E+007 days) Half-Life from Model Lake : 3.57E+009 hours (1.488E+008 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.72e-005 2.02 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.31 8.1e+003 0 Persistence Time: 1.78e+003 hr
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