- Double-bond stereo
2,4-Bis(4-hydroxybenzyl)-5-methoxy-3-[(E)-2-phenylvinyl]phenol
COc1cc(c(c(c1Cc2ccc(cc2)O)/C=C/c3ccccc3)Cc4ccc(cc4)O)O
InChI=1S/C29H26O4/c1-33-29-19-28(32)26(17-21-7-12-23(30)13-8-21)25(16-11-20-5-3-2-4-6-20)27(29)18-22-9-14-24(31)15-10-22/h2-16,19,30-32H,17-18H2,1H3/b16-11+
JPOSRDXMWOPQOV-LFIBNONCSA-N
CSID:4477772, http://www.chemspider.com/Chemical-Structure.4477772.html (accessed 22:16, Apr 17, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.10 (Adapted Stein & Brown method) Melting Pt (deg C): 267.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-016 (Modified Grain method) Subcooled liquid VP: 1.83E-013 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): 0.004662 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00030673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-020 atm-m3/mole Group Method: 2.34E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.951E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -17.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2555 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2134 (months ) Biowin4 (Primary Survey Model) : 3.2791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1881 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3318 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): 2.44E-011 Pa (1.83E-013 mm Hg) Log Koa (Koawin est ): 24.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+005 Octanol/air (Koa) model: 1.49E+012 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 = 259.5176 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 267.1176 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.675 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.830 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 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 : 3.186E+008 Log Koc: 8.503 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 = 4.523 (BCF = 3.334e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 2.34E-020 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.24E+016 hours (2.183E+015 days) Half-Life from Model Lake : 5.716E+017 hours (2.382E+016 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 4.68e-007 0.681 1000 Water 1.24 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.16e+003 hr
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