Try beta.chemspider
1,2-Bis(4-methylphenyl)-2-oxoethyl 3-(3,4,5-trimethoxyphenyl)acrylate
Cc1ccc(cc1)C(C(=O)c2ccc(cc2)C)OC(=O)C=Cc3cc(c(c(c3)OC)OC)OC
InChI=1S/C28H28O6/c1-18-6-11-21(12-7-18)26(30)27(22-13-8-19(2)9-14-22)34-25(29)15-10-20-16-23(31-3)28(33-5)24(17-20)32-4/h6-17,27H,1-5H3
ZMBLXIVLRUMYKT-UHFFFAOYSA-N
CSID:2573000, http://www.chemspider.com/Chemical-Structure.2573000.html (accessed 03:15, Jul 4, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.40 (Adapted Stein & Brown method) Melting Pt (deg C): 237.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-012 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.02901 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.358E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -11.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2144 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9751 (months ) Biowin4 (Primary Survey Model) : 3.4843 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5582 Biowin6 (MITI Non-Linear Model): 0.2095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9004 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): 1.68E-007 Pa (1.26E-009 mm Hg) Log Koa (Koawin est ): 16.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.9 Octanol/air (Koa) model: 2.08E+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 = 224.8288 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 227.4888 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.564 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.994E+005 Log Koc: 5.476 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.778E-003 L/mol-sec Kb Half-Life at pH 8: 3.801 years Kb Half-Life at pH 7: 38.009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.647 (BCF = 443.9) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 7.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.58E+010 hours (6.585E+008 days) Half-Life from Model Lake : 1.724E+011 hours (7.184E+009 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.000283 1.09 1000 Water 4.32 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 33 1.3e+004 0 Persistence Time: 4.15e+003 hr
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