2-[(4-Isopropylphenyl)amino]-2-oxoethyl 4-(2-methyl-2-propanyl)cyclohexanecarboxylate
CC(C)c1ccc(cc1)NC(=O)COC(=O)C2CCC(CC2)C(C)(C)C
InChI=1S/C22H33NO3/c1-15(2)16-8-12-19(13-9-16)23-20(24)14-26-21(25)17-6-10-18(11-7-17)22(3,4)5/h8-9,12-13,15,17-18H,6-7,10-11,14H2,1-5H3,(H,23,24)
VSHPRDQLOSZYEV-UHFFFAOYSA-N
CSID:1760162, http://www.chemspider.com/Chemical-Structure.1760162.html (accessed 16:25, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.77 (Adapted Stein & Brown method) Melting Pt (deg C): 202.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) Subcooled liquid VP: 9.96E-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): 0.01146 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.531E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8315 Biowin2 (Non-Linear Model) : 0.9715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2037 (months ) Biowin4 (Primary Survey Model) : 3.5415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3590 Biowin6 (MITI Non-Linear Model): 0.1029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1303 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): 1.33E-005 Pa (9.96E-008 mm Hg) Log Koa (Koawin est ): 13.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.226 Octanol/air (Koa) model: 23.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.0110 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.563E+004 Log Koc: 4.194 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.813E-002 L/mol-sec Kb Half-Life at pH 8: 285.156 days Kb Half-Life at pH 7: 7.807 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.417 (BCF = 2.613e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.738E+005 hours (4.057E+004 days) Half-Life from Model Lake : 1.062E+007 hours (4.426E+005 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.0215 8.85 1000 Water 1.55 1.44e+003 1000 Soil 41 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 5.47e+003 hr
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