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4-[(1-Pyrrolidinylsulfonyl)methyl]aniline
C1CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)N
InChI=1S/C11H16N2O2S/c12-11-5-3-10(4-6-11)9-16(14,15)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2
VNSKHALYBQZMFW-UHFFFAOYSA-N
CSID:9359143, http://www.chemspider.com/Chemical-Structure.9359143.html (accessed 16:16, May 23, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.32 (Adapted Stein & Brown method) Melting Pt (deg C): 151.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-007 (Modified Grain method) Subcooled liquid VP: 1.43E-005 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): 2227 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -8.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3994 Biowin2 (Non-Linear Model) : 0.0902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5331 (weeks-months) Biowin4 (Primary Survey Model) : 3.3926 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1044 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3108 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): 0.00191 Pa (1.43E-005 mm Hg) Log Koa (Koawin est ): 9.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00157 Octanol/air (Koa) model: 0.000483 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0538 Mackay model : 0.112 Octanol/air (Koa) model: 0.0372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.9169 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 533.4 Log Koc: 2.727 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 = 0.273 (BCF = 1.877) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 2.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.016E+006 hours (1.673E+005 days) Half-Life from Model Lake : 4.381E+007 hours (1.825E+006 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00289 1.67 1000 Water 37.3 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.09e+003 hr
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