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Cyclohexyl 4-({[2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)benzoate
CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)OC3CCCCC3
InChI=1S/C25H31NO4/c1-25(2,3)21-11-7-8-12-22(21)29-17-23(27)26-19-15-13-18(14-16-19)24(28)30-20-9-5-4-6-10-20/h7-8,11-16,20H,4-6,9-10,17H2,1-3H3,(H,26,27)
BNAGTKKBRCRPKY-UHFFFAOYSA-N
CSID:1278649, http://www.chemspider.com/Chemical-Structure.1278649.html (accessed 05:17, May 21, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.52 (Adapted Stein & Brown method) Melting Pt (deg C): 235.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-012 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.00176 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.449E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -9.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8849 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1099 (months ) Biowin4 (Primary Survey Model) : 3.6150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4545 Biowin6 (MITI Non-Linear Model): 0.1492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2529 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): 2E-007 Pa (1.5E-009 mm Hg) Log Koa (Koawin est ): 16.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15 Octanol/air (Koa) model: 1.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6526 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.392 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.015E+004 Log Koc: 4.700 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.484 (BCF = 3.047e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 5.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.071E+008 hours (8.631E+006 days) Half-Life from Model Lake : 2.26E+009 hours (9.415E+007 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.00892 4.79 1000 Water 1.28 1.44e+003 1000 Soil 40.3 2.88e+003 1000 Sediment 58.4 1.3e+004 0 Persistence Time: 5.79e+003 hr
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