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4-[(4-Benzyl-1-piperidinyl)sulfonyl]aniline
c1ccc(cc1)CC2CCN(CC2)S(=O)(=O)c3ccc(cc3)N
InChI=1S/C18H22N2O2S/c19-17-6-8-18(9-7-17)23(21,22)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14,19H2
GSWWKMKEEYPCBQ-UHFFFAOYSA-N
CSID:1585581, http://www.chemspider.com/Chemical-Structure.1585581.html (accessed 16:43, Apr 25, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.78 (Adapted Stein & Brown method) Melting Pt (deg C): 205.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.76E-010 (Modified Grain method) Subcooled liquid VP: 7.04E-008 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): 6.619 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.754E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -8.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5392 Biowin2 (Non-Linear Model) : 0.2289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2811 (weeks-months) Biowin4 (Primary Survey Model) : 3.1990 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3190 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6448 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): 9.39E-006 Pa (7.04E-008 mm Hg) Log Koa (Koawin est ): 12.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 0.315 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8125 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.259 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.762E+004 Log Koc: 4.575 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 = 2.085 (BCF = 121.6) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 7.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.339E+007 hours (5.578E+005 days) Half-Life from Model Lake : 1.46E+008 hours (6.085E+006 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00986 4.52 1000 Water 11.8 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.78e+003 hr
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