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N-Cyclohexyl-2-{[N-(3,4-dimethylphenyl)-N-(methylsulfonyl)alanyl]amino}benzamide
Cc1ccc(cc1C)N(C(C)C(=O)Nc2ccccc2C(=O)NC3CCCCC3)S(=O)(=O)C
InChI=1S/C25H33N3O4S/c1-17-14-15-21(16-18(17)2)28(33(4,31)32)19(3)24(29)27-23-13-9-8-12-22(23)25(30)26-20-10-6-5-7-11-20/h8-9,12-16,19-20H,5-7,10-11H2,1-4H3,(H,26,30)(H,27,29)
ASWZNQLLAZKENR-UHFFFAOYSA-N
CSID:2250436, http://www.chemspider.com/Chemical-Structure.2250436.html (accessed 12:00, May 21, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.61 (Adapted Stein & Brown method) Melting Pt (deg C): 308.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-017 (Modified Grain method) Subcooled liquid VP: 1.18E-013 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): 0.01742 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.786E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -11.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0527 Biowin2 (Non-Linear Model) : 0.9452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8988 (months ) Biowin4 (Primary Survey Model) : 3.4411 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2360 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5968 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): 1.57E-011 Pa (1.18E-013 mm Hg) Log Koa (Koawin est ): 16.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+005 Octanol/air (Koa) model: 1.46E+004 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 = 91.0480 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.410 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 : 1.863E+004 Log Koc: 4.270 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 = 3.623 (BCF = 4202) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 1.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.568E+009 hours (3.153E+008 days) Half-Life from Model Lake : 8.256E+010 hours (3.44E+009 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.0359 2.82 1000 Water 4.61 1.44e+003 1000 Soil 46.8 2.88e+003 1000 Sediment 48.5 1.3e+004 0 Persistence Time: 3.24e+003 hr
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