Try beta.chemspider
N-Benzylmethanesulfonamide
CS(=O)(=O)NCc1ccccc1
InChI=1S/C8H11NO2S/c1-12(10,11)9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
JPZKJABGOSPYDD-UHFFFAOYSA-N
CSID:205461, http://www.chemspider.com/Chemical-Structure.205461.html (accessed 14:57, May 11, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.25 (Adapted Stein & Brown method) Melting Pt (deg C): 90.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000266 (Modified Grain method) Subcooled liquid VP: 0.00113 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): 5966 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.087E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -4.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7874 Biowin2 (Non-Linear Model) : 0.8982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8118 (weeks ) Biowin4 (Primary Survey Model) : 3.5854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1469 Biowin6 (MITI Non-Linear Model): 0.0890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4902 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): 0.151 Pa (0.00113 mm Hg) Log Koa (Koawin est ): 5.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-005 Octanol/air (Koa) model: 2.02E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000719 Mackay model : 0.00159 Octanol/air (Koa) model: 1.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5921 E-12 cm3/molecule-sec Half-Life = 0.733 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 367.6 Log Koc: 2.565 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 = 0.147 (BCF = 1.403) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 3.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2132 hours (88.83 days) Half-Life from Model Lake : 2.337E+004 hours (973.9 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.6 17.6 1000 Water 41.1 360 1000 Soil 57.2 720 1000 Sediment 0.0841 3.24e+003 0 Persistence Time: 393 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight