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- Double-bond stereo
(2Z)-4-{2,6-Dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]phenyl}-2-methyl-2-buten-1-yl (2E)-3-(4-hydroxyphenyl)acrylate
C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O
InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2-
YKTQNXNBVRMYNF-VFZUQKNSSA-N
CSID:8588560, http://www.chemspider.com/Chemical-Structure.8588560.html (accessed 05:53, Jun 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.18 (Adapted Stein & Brown method) Melting Pt (deg C): 295.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-018 (Modified Grain method) Subcooled liquid VP: 2.44E-015 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): 0.01157 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.300E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -21.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2148 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3924 (weeks-months) Biowin4 (Primary Survey Model) : 3.4428 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0904 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5584 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): 3.25E-013 Pa (2.44E-015 mm Hg) Log Koa (Koawin est ): 27.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E+006 Octanol/air (Koa) model: 2.15E+015 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 = 329.5044 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 334.8244 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.372 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.000 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 47.199997 E-17 cm3/molecule-sec [Trans-] Half-Life = 36.591 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 34.963 Min (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 : 1.677E+007 Log Koc: 7.225 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec Kb Half-Life at pH 8: 246.821 days Kb Half-Life at pH 7: 6.758 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.381 (BCF = 2405) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 6.84E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.888E+020 hours (7.867E+018 days) Half-Life from Model Lake : 2.06E+021 hours (8.582E+019 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 2.01e-008 0.342 1000 Water 2.35 900 1000 Soil 44 1.8e+003 1000 Sediment 53.6 8.1e+003 0 Persistence Time: 3.74e+003 hr
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