Try beta.chemspider
4-(Methoxycarbonyl)-5,5-dimethyl-3-oxo-1-cyclohexen-1-yl 4-chlorobenzoate
CC1(CC(=CC(=O)C1C(=O)OC)OC(=O)c2ccc(cc2)Cl)C
InChI=1S/C17H17ClO5/c1-17(2)9-12(8-13(19)14(17)16(21)22-3)23-15(20)10-4-6-11(18)7-5-10/h4-8,14H,9H2,1-3H3
PJZMVHSZMPAZGO-UHFFFAOYSA-N
CSID:10014943, http://www.chemspider.com/Chemical-Structure.10014943.html (accessed 10:40, May 10, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.35 (Adapted Stein & Brown method) Melting Pt (deg C): 129.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-007 (Modified Grain method) Subcooled liquid VP: 9.64E-006 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): 12.87 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.254 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 : 2.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.006E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -7.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5761 Biowin2 (Non-Linear Model) : 0.8997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2942 (weeks-months) Biowin4 (Primary Survey Model) : 3.4788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6617 Biowin6 (MITI Non-Linear Model): 0.3506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7231 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): 0.00129 Pa (9.64E-006 mm Hg) Log Koa (Koawin est ): 11.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 0.0366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0778 Mackay model : 0.157 Octanol/air (Koa) model: 0.745 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7161 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 294.6 Log Koc: 2.469 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.563E-001 L/mol-sec Kb Half-Life at pH 8: 51.308 days Kb Half-Life at pH 7: 1.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.790 (BCF = 61.7) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 2.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.851E+006 hours (1.605E+005 days) Half-Life from Model Lake : 4.201E+007 hours (1.75E+006 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.00226 2.78 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.471 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight