Try beta.chemspider
2-(Cyclohexylamino)-2-oxoethyl 3,4-dimethylbenzoate
Cc1ccc(cc1C)C(=O)OCC(=O)NC2CCCCC2
InChI=1S/C17H23NO3/c1-12-8-9-14(10-13(12)2)17(20)21-11-16(19)18-15-6-4-3-5-7-15/h8-10,15H,3-7,11H2,1-2H3,(H,18,19)
PJKXQXYGOGLLKX-UHFFFAOYSA-N
CSID:639472, http://www.chemspider.com/Chemical-Structure.639472.html (accessed 09:57, Apr 26, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.70 (Adapted Stein & Brown method) Melting Pt (deg C): 180.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-008 (Modified Grain method) Subcooled liquid VP: 7.89E-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): 3.935 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 206.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.858E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -8.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1035 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4960 (weeks-months) Biowin4 (Primary Survey Model) : 3.7276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5897 Biowin6 (MITI Non-Linear Model): 0.4903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1244 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): 0.000105 Pa (7.89E-007 mm Hg) Log Koa (Koawin est ): 12.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0285 Octanol/air (Koa) model: 0.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.507 Mackay model : 0.695 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0088 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1071 Log Koc: 3.030 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.529E-002 L/mol-sec Kb Half-Life at pH 8: 227.343 days Kb Half-Life at pH 7: 6.224 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.506 (BCF = 320.7) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.503E+006 hours (2.293E+005 days) Half-Life from Model Lake : 6.003E+007 hours (2.501E+006 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.00303 9.17 1000 Water 10.8 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.69 8.1e+003 0 Persistence Time: 1.9e+003 hr
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