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- Double-bond stereo
4-[(1E)-3-(4-Methylphenyl)-3-oxo-1-propen-1-yl]phenyl 4-(2-methyl-2-propanyl)benzoate
Cc1ccc(cc1)C(=O)/C=C/c2ccc(cc2)OC(=O)c3ccc(cc3)C(C)(C)C
InChI=1S/C27H26O3/c1-19-5-10-21(11-6-19)25(28)18-9-20-7-16-24(17-8-20)30-26(29)22-12-14-23(15-13-22)27(2,3)4/h5-18H,1-4H3/b18-9+
QGWQLBYIIJVZLZ-GIJQJNRQSA-N
CSID:4710663, http://www.chemspider.com/Chemical-Structure.4710663.html (accessed 10:19, May 5, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.04 (Adapted Stein & Brown method) Melting Pt (deg C): 208.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-008 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): 0.002373 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048852 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 : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.916E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6096 Biowin2 (Non-Linear Model) : 0.4577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1493 (months ) Biowin4 (Primary Survey Model) : 3.2576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2094 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6209 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 14.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 56.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8247 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 33.4847 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.833 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.241E+005 Log Koc: 5.627 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.920E-001 L/mol-sec Kb Half-Life at pH 8: 41.791 days Kb Half-Life at pH 7: 1.144 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.742 (BCF = 5525) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.444E+005 hours (3.102E+004 days) Half-Life from Model Lake : 8.121E+006 hours (3.384E+005 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0354 6.32 1000 Water 1.41 1.44e+003 1000 Soil 35.4 2.88e+003 1000 Sediment 63.1 1.3e+004 0 Persistence Time: 5.13e+003 hr
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