Try beta.chemspider
6-(Methylsulfonyl)nicotinonitrile
CS(=O)(=O)c1ccc(cn1)C#N
InChI=1S/C7H6N2O2S/c1-12(10,11)7-3-2-6(4-8)5-9-7/h2-3,5H,1H3
MCWUYKLVNZNIIM-UHFFFAOYSA-N
CSID:19287787, http://www.chemspider.com/Chemical-Structure.19287787.html (accessed 18:55, May 21, 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) = -1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.95 (Adapted Stein & Brown method) Melting Pt (deg C): 115.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-005 (Modified Grain method) Subcooled liquid VP: 0.000352 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): 2.434e+005 log Kow used: -1.08 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.442E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.08 (KowWin est) Log Kaw used: -7.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8132 Biowin2 (Non-Linear Model) : 0.9685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5000 (weeks-months) Biowin4 (Primary Survey Model) : 3.5009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2333 Biowin6 (MITI Non-Linear Model): 0.0704 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1113 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): 0.0469 Pa (0.000352 mm Hg) Log Koa (Koawin est ): 6.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E-005 Octanol/air (Koa) model: 8.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0023 Mackay model : 0.00509 Octanol/air (Koa) model: 6.5E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0748 E-12 cm3/molecule-sec Half-Life = 9.952 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 119.423 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.93 Log Koc: 1.851 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: -1.08 (estimated) Volatilization from Water: Henry LC: 6.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+006 hours (5.363E+004 days) Half-Life from Model Lake : 1.404E+007 hours (5.851E+005 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 0.00863 239 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 972 hr
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