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N-(3-Methylbutyl)-4-({[(4-methylphenyl)sulfonyl]amino}methyl)cyclohexanecarboxamide
Cc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)NCCC(C)C
InChI=1S/C20H32N2O3S/c1-15(2)12-13-21-20(23)18-8-6-17(7-9-18)14-22-26(24,25)19-10-4-16(3)5-11-19/h4-5,10-11,15,17-18,22H,6-9,12-14H2,1-3H3,(H,21,23)
MHLVAHNBMBIULZ-UHFFFAOYSA-N
CSID:3499195, http://www.chemspider.com/Chemical-Structure.3499195.html (accessed 09:56, Apr 26, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method) Subcooled liquid VP: 2.09E-009 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): 0.6612 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.088E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -9.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8312 Biowin2 (Non-Linear Model) : 0.7054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2291 (months ) Biowin4 (Primary Survey Model) : 3.4356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0168 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1335 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): 2.79E-007 Pa (2.09E-009 mm Hg) Log Koa (Koawin est ): 14.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 63.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.8505 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.552E+005 Log Koc: 5.191 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 = 2.713 (BCF = 516.8) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.461E+008 hours (1.859E+007 days) Half-Life from Model Lake : 4.867E+009 hours (2.028E+008 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.00699 5.85 1000 Water 8.03 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 6.74 1.3e+004 0 Persistence Time: 2.96e+003 hr
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