2-(Cyclopentylamino)-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate
CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)OCC(=O)NC2CCCC2
InChI=1S/C22H33NO3/c1-21(2,3)16-11-15(12-17(13-16)22(4,5)6)20(25)26-14-19(24)23-18-9-7-8-10-18/h11-13,18H,7-10,14H2,1-6H3,(H,23,24)
BJFNOQMUVRKREM-UHFFFAOYSA-N
CSID:1744432, http://www.chemspider.com/Chemical-Structure.1744432.html (accessed 15:30, Jun 9, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.47 (Adapted Stein & Brown method) Melting Pt (deg C): 201.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-007 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): 0.01868 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.976E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -7.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5929 Biowin2 (Non-Linear Model) : 0.7735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0665 (months ) Biowin4 (Primary Survey Model) : 3.4566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4161 Biowin6 (MITI Non-Linear Model): 0.1192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4067 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 13.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 20.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0823 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.088 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.104E+004 Log Koc: 4.043 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.887E-002 L/mol-sec Kb Half-Life at pH 8: 206.387 days Kb Half-Life at pH 7: 5.651 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.226 (BCF = 1.681e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 7.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.484E+006 hours (6.184E+004 days) Half-Life from Model Lake : 1.619E+007 hours (6.746E+005 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0159 12.2 1000 Water 1.75 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 54.2 1.3e+004 0 Persistence Time: 5.48e+003 hr
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