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- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-1-(Allyloxy)-3-[3,4-bis(allyloxy)phenyl]-1-oxo-2-propanyl (2E)-3-(3,4-dihydroxyphenyl)acrylate
O=C(OC\C=C)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(OC/C=C)c(OC\C=C)cc2
InChI=1S/C27H28O8/c1-4-13-32-23-11-8-20(17-24(23)33-14-5-2)18-25(27(31)34-15-6-3)35-26(30)12-9-19-7-10-21(28)22(29)16-19/h4-12,16-17,25,28-29H,1-3,13-15,18H2/b12-9+/t25-/m0/s1
WDNUIEMBJBLSJL-OPATVPMHSA-N
CSID:9908250, http://www.chemspider.com/Chemical-Structure.9908250.html (accessed 21:05, May 10, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.03 (Adapted Stein & Brown method) Melting Pt (deg C): 244.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-014 (Modified Grain method) Subcooled liquid VP: 5.55E-012 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): 0.1203 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.225E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -16.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4173 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3394 (weeks-months) Biowin4 (Primary Survey Model) : 3.7775 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6482 Biowin6 (MITI Non-Linear Model): 0.3245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1063 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): 7.4E-010 Pa (5.55E-012 mm Hg) Log Koa (Koawin est ): 21.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+003 Octanol/air (Koa) model: 1.66E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.9331 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.5931 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.705 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 4.650000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.700000 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.915 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.825 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.896E+005 Log Koc: 5.690 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.517E-001 L/mol-sec Kb Half-Life at pH 8: 22.811 days Kb Half-Life at pH 7: 228.106 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.339 (BCF = 2181) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 6.42E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.999E+015 hours (8.33E+013 days) Half-Life from Model Lake : 2.181E+016 hours (9.087E+014 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 9.28e-007 1.14 1000 Water 6.83 900 1000 Soil 66.6 1.8e+003 1000 Sediment 26.5 8.1e+003 0 Persistence Time: 2.47e+003 hr
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