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- Double-bond stereo
4-Methyl-2-oxo-2H-chromen-7-yl (2E)-3-[4-(hexyloxy)-3-methoxyphenyl]acrylate
CCCCCCOc1ccc(cc1OC)/C=C/C(=O)Oc2ccc3c(cc(=O)oc3c2)C
InChI=1S/C26H28O6/c1-4-5-6-7-14-30-22-12-8-19(16-24(22)29-3)9-13-25(27)31-20-10-11-21-18(2)15-26(28)32-23(21)17-20/h8-13,15-17H,4-7,14H2,1-3H3/b13-9+
ZIRYCSXKXMGARR-UKTHLTGXSA-N
CSID:1309152, http://www.chemspider.com/Chemical-Structure.1309152.html (accessed 22:08, May 1, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.36 (Adapted Stein & Brown method) Melting Pt (deg C): 239.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-012 (Modified Grain method) Subcooled liquid VP: 8.87E-010 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): 0.06885 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.520E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -6.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2603 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6971 (weeks-months) Biowin4 (Primary Survey Model) : 4.0992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8016 Biowin6 (MITI Non-Linear Model): 0.5496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3819 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): 1.18E-007 Pa (8.87E-010 mm Hg) Log Koa (Koawin est ): 12.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.4 Octanol/air (Koa) model: 0.366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.8985 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 254.5584 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.125000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.174999 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.860 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.364 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 : 5.509E+004 Log Koc: 4.741 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.286 (BCF = 1930) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 2.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.932E+005 hours (2.055E+004 days) Half-Life from Model Lake : 5.381E+006 hours (2.242E+005 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.0235 0.806 1000 Water 9.98 900 1000 Soil 56.5 1.8e+003 1000 Sediment 33.5 8.1e+003 0 Persistence Time: 1.58e+003 hr
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