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1-(3-Methylphenyl)-N-[4-(1-pyrrolidinyl)benzyl]methanesulfonamide
Cc1cccc(c1)CS(=O)(=O)NCc2ccc(cc2)N3CCCC3
InChI=1S/C19H24N2O2S/c1-16-5-4-6-18(13-16)15-24(22,23)20-14-17-7-9-19(10-8-17)21-11-2-3-12-21/h4-10,13,20H,2-3,11-12,14-15H2,1H3
BHEWHKDWWQSXIE-UHFFFAOYSA-N
CSID:12906266, http://www.chemspider.com/Chemical-Structure.12906266.html (accessed 19:03, Jul 6, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.79 (Adapted Stein & Brown method) Melting Pt (deg C): 201.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-007 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): 1.163 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.573E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -7.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4330 Biowin2 (Non-Linear Model) : 0.0285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1083 (months ) Biowin4 (Primary Survey Model) : 2.9942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3228 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8687 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 12.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 0.366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.7902 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.983E+004 Log Koc: 4.697 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 = 2.690 (BCF = 489.8) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 4.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.638E+006 hours (1.099E+005 days) Half-Life from Model Lake : 2.877E+007 hours (1.199E+006 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.0126 1.15 1000 Water 9.69 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 2.35e+003 hr
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