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- Double-bond stereo
6-Methyl-4-oxo-2-phenyl-4H-chromen-3-yl (2E)-3-[4-(2-methyl-2-propanyl)phenyl]acrylate
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccccc3)OC(=O)/C=C/c4ccc(cc4)C(C)(C)C
InChI=1S/C29H26O4/c1-19-10-16-24-23(18-19)26(31)28(27(32-24)21-8-6-5-7-9-21)33-25(30)17-13-20-11-14-22(15-12-20)29(2,3)4/h5-18H,1-4H3/b17-13+
YPTNATMLXZHHMA-GHRIWEEISA-N
CSID:1329391, http://www.chemspider.com/Chemical-Structure.1329391.html (accessed 21:03, Apr 26, 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) = 7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.98 (Adapted Stein & Brown method) Melting Pt (deg C): 237.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.0006332 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.276E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.55 (KowWin est) Log Kaw used: -7.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8505 Biowin2 (Non-Linear Model) : 0.9648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0247 (months ) Biowin4 (Primary Survey Model) : 3.2818 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2855 Biowin6 (MITI Non-Linear Model): 0.0367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2247 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): 1.53E-007 Pa (1.15E-009 mm Hg) Log Koa (Koawin est ): 15.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.6 Octanol/air (Koa) model: 656 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.7800 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.4400 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.446 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.404 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.183 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 : 6.052E+005 Log Koc: 5.782 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.470E-002 L/mol-sec Kb Half-Life at pH 8: 1.494 years Kb Half-Life at pH 7: 14.945 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.223 (BCF = 1669) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 3.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.773E+006 hours (1.572E+005 days) Half-Life from Model Lake : 4.115E+007 hours (1.715E+006 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0122 1.31 1000 Water 1.43 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.74e+003 hr
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