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Ethyl 2-methyl-4-oxo-6-pentyl-2-cyclohexene-1-carboxylate
CCCCCC1CC(=O)C=C(C1C(=O)OCC)C
InChI=1S/C15H24O3/c1-4-6-7-8-12-10-13(16)9-11(3)14(12)15(17)18-5-2/h9,12,14H,4-8,10H2,1-3H3
ZJLHQWGPVWXKME-UHFFFAOYSA-N
CSID:91220, http://www.chemspider.com/Chemical-Structure.91220.html (accessed 15:44, May 23, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.39 (Adapted Stein & Brown method) Melting Pt (deg C): 97.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000262 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): 7.423 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.295E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -4.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9168 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0576 (weeks ) Biowin4 (Primary Survey Model) : 3.9595 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7220 Biowin6 (MITI Non-Linear Model): 0.6752 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0749 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0349 Pa (0.000262 mm Hg) Log Koa (Koawin est ): 8.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E-005 Octanol/air (Koa) model: 0.000151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00309 Mackay model : 0.00682 Octanol/air (Koa) model: 0.0119 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.6109 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.302 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 433.9 Log Koc: 2.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.447 (BCF = 279.9) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.9E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1900 hours (79.16 days) Half-Life from Model Lake : 2.086E+004 hours (869.1 days) Removal In Wastewater Treatment: Total removal: 34.35 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.149 1.53 1000 Water 23.5 360 1000 Soil 72.7 720 1000 Sediment 3.64 3.24e+003 0 Persistence Time: 480 hr
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