(N,S-Dimethylsulfonimidoyl)benzene
CN=S(=O)(C)c1ccccc1
InChI=1S/C8H11NOS/c1-9-11(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
OQWUXWSLVBGOIX-UHFFFAOYSA-N
CSID:453384, http://www.chemspider.com/Chemical-Structure.453384.html (accessed 14:56, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.11 (Adapted Stein & Brown method) Melting Pt (deg C): 26.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00319 (Modified Grain method) Subcooled liquid VP: 0.00329 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): 224.9 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 412.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.159E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7951 Biowin2 (Non-Linear Model) : 0.9172 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8472 (weeks ) Biowin4 (Primary Survey Model) : 3.6085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2506 Biowin6 (MITI Non-Linear Model): 0.1518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4180 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): 0.439 Pa (0.00329 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000247 Mackay model : 0.000547 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6137 E-12 cm3/molecule-sec Half-Life = 6.628 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 79.540 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 295.3 Log Koc: 2.470 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 = 1.500 (BCF = 31.65) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 3.16E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 242.5 hours (10.1 days) Half-Life from Model Lake : 2754 hours (114.8 days) Removal In Wastewater Treatment: Total removal: 4.83 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.54 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.39 159 1000 Water 24.5 360 1000 Soil 70.8 720 1000 Sediment 0.317 3.24e+003 0 Persistence Time: 493 hr
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