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- Double-bond stereo
4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]-1,2-benzenediol
COC1=CC(=CC(=C1)/C=C/C2=CC(=C(C=C2)O)O)OC
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
UQRBFXIUUDJHSN-ONEGZZNKSA-N
CSID:8214433, http://www.chemspider.com/Chemical-Structure.8214433.html (accessed 07:29, May 13, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.41 (Adapted Stein & Brown method) Melting Pt (deg C): 170.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-009 (Modified Grain method) Subcooled liquid VP: 1.72E-007 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): 44.36 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-015 atm-m3/mole Group Method: 4.88E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.394E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -12.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1133 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5939 (weeks-months) Biowin4 (Primary Survey Model) : 3.6885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4835 Biowin6 (MITI Non-Linear Model): 0.2898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4748 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): 2.29E-005 Pa (1.72E-007 mm Hg) Log Koa (Koawin est ): 16.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.131 Octanol/air (Koa) model: 6.87E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.825 Mackay model : 0.913 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.3392 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.9392 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.810 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.958 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): 0.869 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.826E+004 Log Koc: 4.451 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 = 2.169 (BCF = 147.5) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 4.88E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.98E+009 hours (8.249E+007 days) Half-Life from Model Lake : 2.16E+010 hours (8.999E+008 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 2.53e-005 0.683 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.41 8.1e+003 0 Persistence Time: 1.86e+003 hr
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