- Double-bond stereo
(2E)-3-(Methylsulfonyl)acrylonitrile
CS(=O)(=O)/C=C/C#N
InChI=1S/C4H5NO2S/c1-8(6,7)4-2-3-5/h2,4H,1H3/b4-2+
QAJYKGIAZXWHAX-DUXPYHPUSA-N
CSID:20557935, http://www.chemspider.com/Chemical-Structure.20557935.html (accessed 13:54, Nov 28, 2023)
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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.37 (Adapted Stein & Brown method) Melting Pt (deg C): 57.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00547 (Modified Grain method) Subcooled liquid VP: 0.0108 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): 1e+006 log Kow used: -1.81 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.439E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -5.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9921 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8270 (weeks ) Biowin4 (Primary Survey Model) : 3.5933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4064 Biowin6 (MITI Non-Linear Model): 0.2789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6095 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): 1.44 Pa (0.0108 mm Hg) Log Koa (Koawin est ): 3.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-006 Octanol/air (Koa) model: 2.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-005 Mackay model : 0.000167 Octanol/air (Koa) model: 1.91E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0848 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 11.3008 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.061 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.358 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.004375 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec [Trans-] Half-Life = 261.943 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 130.971 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.31 Log Koc: 0.800 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: -1.81 (estimated) Volatilization from Water: Henry LC: 3.9E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.719E+004 hours (716.4 days) Half-Life from Model Lake : 1.877E+005 hours (7819 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.697 25.4 1000 Water 41.2 360 1000 Soil 58 720 1000 Sediment 0.0753 3.24e+003 0 Persistence Time: 494 hr
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