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N-{1-[(2,6-Dimethylphenyl)carbamoyl]cyclohexyl}-N-(4-methoxyphenyl)benzamide
Cc1cccc(c1NC(=O)C2(CCCCC2)N(c3ccc(cc3)OC)C(=O)c4ccccc4)C
InChI=1S/C29H32N2O3/c1-21-11-10-12-22(2)26(21)30-28(33)29(19-8-5-9-20-29)31(24-15-17-25(34-3)18-16-24)27(32)23-13-6-4-7-14-23/h4,6-7,10-18H,5,8-9,19-20H2,1-3H3,(H,30,33)
XQVRXKGSINQHJN-UHFFFAOYSA-N
CSID:4308389, http://www.chemspider.com/Chemical-Structure.4308389.html (accessed 04:24, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.49 (Adapted Stein & Brown method) Melting Pt (deg C): 280.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-015 (Modified Grain method) Subcooled liquid VP: 4.71E-012 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): 0.0624 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.788E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -9.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1359 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6838 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1505 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8060 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): 6.28E-010 Pa (4.71E-012 mm Hg) Log Koa (Koawin est ): 14.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+003 Octanol/air (Koa) model: 83 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 = 45.9868 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.791 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 : 1.322E+005 Log Koc: 5.121 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 = 3.210 (BCF = 1621) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 8.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.44E+008 hours (5.999E+006 days) Half-Life from Model Lake : 1.571E+009 hours (6.544E+007 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.031 5.58 1000 Water 3.79 4.32e+003 1000 Soil 74.2 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 6.52e+003 hr
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