5-Oxo-5-{[4-(4-pentylcyclohexyl)phenyl]amino}pentanoic acid
CCCCCC1CCC(CC1)c2ccc(cc2)NC(=O)CCCC(=O)O
InChI=1S/C22H33NO3/c1-2-3-4-6-17-9-11-18(12-10-17)19-13-15-20(16-14-19)23-21(24)7-5-8-22(25)26/h13-18H,2-12H2,1H3,(H,23,24)(H,25,26)
YOEZYHKJHIIKDR-UHFFFAOYSA-N
CSID:3010246, http://www.chemspider.com/Chemical-Structure.3010246.html (accessed 18:39, Jun 5, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.02 (Adapted Stein & Brown method) Melting Pt (deg C): 231.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-011 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 0.01424 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.916E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -10.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0223 Biowin2 (Non-Linear Model) : 0.9749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9386 (weeks ) Biowin4 (Primary Survey Model) : 4.1206 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4112 Biowin6 (MITI Non-Linear Model): 0.2232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6641 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): 3.31E-007 Pa (2.48E-009 mm Hg) Log Koa (Koawin est ): 17.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07 Octanol/air (Koa) model: 3.11E+004 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 = 39.4179 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.256 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 : 9394 Log Koc: 3.973 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 = 1.750 (BCF = 56.23) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 6.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.659E+009 hours (6.914E+007 days) Half-Life from Model Lake : 1.81E+010 hours (7.543E+008 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.00326 6.51 1000 Water 4.13 360 1000 Soil 43.4 720 1000 Sediment 52.5 3.24e+003 0 Persistence Time: 1.5e+003 hr
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