2-(Cyclohexylamino)-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
c1cc(ccc1C2CCCCC2)C(=O)CC(C(=O)O)NC3CCCCC3
InChI=1S/C22H31NO3/c24-21(15-20(22(25)26)23-19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h11-14,16,19-20,23H,1-10,15H2,(H,25,26)
JHMCFSSMQCJLIA-UHFFFAOYSA-N
CSID:2706010, http://www.chemspider.com/Chemical-Structure.2706010.html (accessed 05:47, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.34 (Adapted Stein & Brown method) Melting Pt (deg C): 316.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-013 (Modified Grain method) Subcooled liquid VP: 5.2E-010 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): 0.05894 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.163E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -10.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8654 Biowin2 (Non-Linear Model) : 0.4525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7009 (weeks-months) Biowin4 (Primary Survey Model) : 3.6701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2124 Biowin6 (MITI Non-Linear Model): 0.0572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9554 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): 6.93E-008 Pa (5.2E-010 mm Hg) Log Koa (Koawin est ): 13.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.3 Octanol/air (Koa) model: 9.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.7327 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 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 : 2480 Log Koc: 3.394 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 = 0.500 (BCF = 3.162) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.962E+008 hours (2.901E+007 days) Half-Life from Model Lake : 7.595E+009 hours (3.165E+008 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0281 1.55 1000 Water 14.4 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.826 8.1e+003 0 Persistence Time: 1.41e+003 hr
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