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Methyl 4-(2-{4-[4-(methoxycarbonyl)benzylidene]-3-oxo-2-pentyl-1-cyclopenten-1-yl}vinyl)benzoate
CCCCCC1=C(CC(=Cc2ccc(cc2)C(=O)OC)C1=O)C=Cc3ccc(cc3)C(=O)OC
InChI=1S/C29H30O5/c1-4-5-6-7-26-24(17-10-20-8-13-22(14-9-20)28(31)33-2)19-25(27(26)30)18-21-11-15-23(16-12-21)29(32)34-3/h8-18H,4-7,19H2,1-3H3
HHQWKBOMMCRVSX-UHFFFAOYSA-N
CSID:2834160, http://www.chemspider.com/Chemical-Structure.2834160.html (accessed 04:11, May 14, 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) = 7.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.34 (Adapted Stein & Brown method) Melting Pt (deg C): 223.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-011 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.0005581 log Kow used: 7.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00088115 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 : 5.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.308E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.46 (KowWin est) Log Kaw used: -9.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9929 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7421 (weeks-months) Biowin4 (Primary Survey Model) : 3.8909 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4561 Biowin6 (MITI Non-Linear Model): 0.1271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7686 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): 2.15E-007 Pa (1.61E-009 mm Hg) Log Koa (Koawin est ): 17.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14 Octanol/air (Koa) model: 3.01E+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 = 128.9169 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 424.319977 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 3.889 Min 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 : 3.236E+005 Log Koc: 5.510 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.807E-002 L/mol-sec Kb Half-Life at pH 8: 91.086 days Kb Half-Life at pH 7: 2.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.177 (BCF = 1.504e+004) log Kow used: 7.46 (estimated) Volatilization from Water: Henry LC: 5.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.18E+008 hours (9.085E+006 days) Half-Life from Model Lake : 2.379E+009 hours (9.911E+007 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.000924 0.0628 1000 Water 1.97 900 1000 Soil 29 1.8e+003 1000 Sediment 69 8.1e+003 0 Persistence Time: 3.11e+003 hr
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