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4-(2-Methyl-2-propanyl)cyclohexyl 4-[(4-acetylphenyl)amino]-4-oxobutanoate
CC(=O)c1ccc(cc1)NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C
InChI=1S/C22H31NO4/c1-15(24)16-5-9-18(10-6-16)23-20(25)13-14-21(26)27-19-11-7-17(8-12-19)22(2,3)4/h5-6,9-10,17,19H,7-8,11-14H2,1-4H3,(H,23,25)
MUPDXKHOBHMPMX-UHFFFAOYSA-N
CSID:1066878, http://www.chemspider.com/Chemical-Structure.1066878.html (accessed 01:03, Apr 30, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.44 (Adapted Stein & Brown method) Melting Pt (deg C): 216.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method) Subcooled liquid VP: 1.78E-008 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): 0.3145 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.563E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -11.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7770 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2252 (months ) Biowin4 (Primary Survey Model) : 3.5676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4939 Biowin6 (MITI Non-Linear Model): 0.1697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3352 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): 2.37E-006 Pa (1.78E-008 mm Hg) Log Koa (Koawin est ): 15.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 2.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8718 E-12 cm3/molecule-sec Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1596 Log Koc: 3.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.114E-002 L/mol-sec Kb Half-Life at pH 8: 1.972 years Kb Half-Life at pH 7: 19.724 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.203 (BCF = 159.7) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 2.01E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.629E+009 hours (2.346E+008 days) Half-Life from Model Lake : 6.141E+010 hours (2.559E+009 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 5.87e-005 9.21 1000 Water 6.67 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 3.35e+003 hr
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