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- Double-bond stereo
(2E)-3-Ethoxy-2-(methylsulfonyl)acrylonitrile
CS(=O)(=O)C(=C\OCC)\C#N
InChI=1S/C6H9NO3S/c1-3-10-5-6(4-7)11(2,8)9/h5H,3H2,1-2H3/b6-5+
IVOPUQQPAOLLSH-AATRIKPKSA-N
CSID:10507168, http://www.chemspider.com/Chemical-Structure.10507168.html (accessed 18:18, Apr 26, 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) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.75 (Adapted Stein & Brown method) Melting Pt (deg C): 84.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00031 (Modified Grain method) Subcooled liquid VP: 0.00116 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): 1.315e+005 log Kow used: -0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.434E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -6.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6238 Biowin2 (Non-Linear Model) : 0.8501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7209 (weeks-months) Biowin4 (Primary Survey Model) : 3.5200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3205 Biowin6 (MITI Non-Linear Model): 0.1291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3722 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): 0.155 Pa (0.00116 mm Hg) Log Koa (Koawin est ): 5.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-005 Octanol/air (Koa) model: 2.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0007 Mackay model : 0.00155 Octanol/air (Koa) model: 1.86E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3094 E-12 cm3/molecule-sec Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.071 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.043750 E-17 cm3/molecule-sec Half-Life = 26.194 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.73 (estimated) Volatilization from Water: Henry LC: 4.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.611E+005 hours (6713 days) Half-Life from Model Lake : 1.758E+006 hours (7.324E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0624 9.98 1000 Water 47 900 1000 Soil 52.9 1.8e+003 1000 Sediment 0.0903 8.1e+003 0 Persistence Time: 922 hr
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