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N-Cyclohexyl-2-methyl-5-[(4-methyl-1-piperazinyl)sulfonyl]benzamide
Cc1ccc(cc1C(=O)NC2CCCCC2)S(=O)(=O)N3CCN(CC3)C
InChI=1S/C19H29N3O3S/c1-15-8-9-17(26(24,25)22-12-10-21(2)11-13-22)14-18(15)19(23)20-16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,20,23)
IHRRYJGZUDEXAX-UHFFFAOYSA-N
CSID:2257648, http://www.chemspider.com/Chemical-Structure.2257648.html (accessed 18:48, May 16, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.60 (Adapted Stein & Brown method) Melting Pt (deg C): 239.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-012 (Modified Grain method) Subcooled liquid VP: 9.85E-010 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): 21.91 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1323.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.092E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -13.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.2083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9766 (months ) Biowin4 (Primary Survey Model) : 3.1491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1186 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5850 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): 1.31E-007 Pa (9.85E-010 mm Hg) Log Koa (Koawin est ): 16.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.8 Octanol/air (Koa) model: 2.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.7278 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4575 Log Koc: 3.660 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 = 1.348 (BCF = 22.3) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 1.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+012 hours (4.442E+010 days) Half-Life from Model Lake : 1.163E+013 hours (4.845E+011 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 8.42e-006 1.89 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.49e+003 hr
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