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5-(Methylsulfonyl)-2-(1-piperidinyl)aniline
CS(=O)(=O)c1ccc(c(c1)N)N2CCCCC2
InChI=1S/C12H18N2O2S/c1-17(15,16)10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
ZFSSZKHDZLBLAU-UHFFFAOYSA-N
CSID:2041818, http://www.chemspider.com/Chemical-Structure.2041818.html (accessed 23:09, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.98 (Adapted Stein & Brown method) Melting Pt (deg C): 161.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-007 (Modified Grain method) Subcooled liquid VP: 7.04E-006 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): 2180 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.299E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -9.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1874 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2473 (months ) Biowin4 (Primary Survey Model) : 3.0844 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1634 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4825 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): 0.000939 Pa (7.04E-006 mm Hg) Log Koa (Koawin est ): 10.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0032 Octanol/air (Koa) model: 0.0126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.204 Octanol/air (Koa) model: 0.501 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0014 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 704.4 Log Koc: 2.848 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 = 0.212 (BCF = 1.629) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 7.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.291E+008 hours (5.381E+006 days) Half-Life from Model Lake : 1.409E+009 hours (5.87E+007 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.41e-005 3.29 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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