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- Double-bond stereo
4,4'-[(3E)-3-Hexene-3,4-diyl]bis(2-methoxyphenol)
CC/C(=C(/CC)\c1ccc(c(c1)OC)O)/c2ccc(c(c2)OC)O
InChI=1S/C20H24O4/c1-5-15(13-7-9-17(21)19(11-13)23-3)16(6-2)14-8-10-18(22)20(12-14)24-4/h7-12,21-22H,5-6H2,1-4H3/b16-15+
DVTVITIMRFQRLI-FOCLMDBBSA-N
CSID:2300226, http://www.chemspider.com/Chemical-Structure.2300226.html (accessed 02:22, Apr 25, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.49 (Adapted Stein & Brown method) Melting Pt (deg C): 191.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 1.23E-008 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): 0.2533 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.770E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -12.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0866 Biowin2 (Non-Linear Model) : 0.9906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4699 (weeks-months) Biowin4 (Primary Survey Model) : 3.6075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4038 Biowin6 (MITI Non-Linear Model): 0.1577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5147 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): 1.64E-006 Pa (1.23E-008 mm Hg) Log Koa (Koawin est ): 17.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83 Octanol/air (Koa) model: 5.77E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.3481 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.005E+005 Log Koc: 5.478 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 = 3.374 (BCF = 2364) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 2.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.227E+010 hours (2.178E+009 days) Half-Life from Model Lake : 5.702E+011 hours (2.376E+010 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 1.01e-005 0.0254 1000 Water 6.64 900 1000 Soil 65.4 1.8e+003 1000 Sediment 28 8.1e+003 0 Persistence Time: 2.49e+003 hr
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