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N-[2-(Cyclohexylcarbamoyl)phenyl]-2-[methyl(phenylsulfonyl)amino]benzamide
CN(c1ccccc1C(=O)Nc2ccccc2C(=O)NC3CCCCC3)S(=O)(=O)c4ccccc4
InChI=1S/C27H29N3O4S/c1-30(35(33,34)21-14-6-3-7-15-21)25-19-11-9-17-23(25)27(32)29-24-18-10-8-16-22(24)26(31)28-20-12-4-2-5-13-20/h3,6-11,14-20H,2,4-5,12-13H2,1H3,(H,28,31)(H,29,32)
CWQLXPFCCJZICF-UHFFFAOYSA-N
CSID:2229750, http://www.chemspider.com/Chemical-Structure.2229750.html (accessed 05:07, May 8, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.35 (Adapted Stein & Brown method) Melting Pt (deg C): 329.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-018 (Modified Grain method) Subcooled liquid VP: 7.35E-015 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): 0.006258 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.718E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -12.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0619 Biowin2 (Non-Linear Model) : 0.9612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0264 (months ) Biowin4 (Primary Survey Model) : 3.5542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2788 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9623 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): 9.8E-013 Pa (7.35E-015 mm Hg) Log Koa (Koawin est ): 18.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06E+006 Octanol/air (Koa) model: 2.09E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.9181 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.74E+004 Log Koc: 4.573 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 = 3.909 (BCF = 8118) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 2.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.62E+011 hours (1.925E+010 days) Half-Life from Model Lake : 5.04E+012 hours (2.1E+011 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.0476 5.25 1000 Water 2.91 1.44e+003 1000 Soil 40.4 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 4.01e+003 hr
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