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- Double-bond stereo
3,4-Bis[(E)-2-(4-methoxyphenyl)vinyl]-2,5-dimethylfuran
Cc1oc(c(c1/C=C/c2ccc(cc2)OC)/C=C/c3ccc(cc3)OC)C
InChI=1S/C24H24O3/c1-17-23(15-9-19-5-11-21(25-3)12-6-19)24(18(2)27-17)16-10-20-7-13-22(26-4)14-8-20/h5-16H,1-4H3/b15-9+,16-10+
XBOQAAWKRQMKEY-KAVGSWPWSA-N
CSID:1728627, http://www.chemspider.com/Chemical-Structure.1728627.html (accessed 19:12, Apr 28, 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) = 7.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.72 (Adapted Stein & Brown method) Melting Pt (deg C): 181.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-009 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 0.001475 log Kow used: 7.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00065879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.225E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.68 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9491 Biowin2 (Non-Linear Model) : 0.9718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1367 (months ) Biowin4 (Primary Survey Model) : 3.3449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2045 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7681 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): 3.97E-005 Pa (2.98E-007 mm Hg) Log Koa (Koawin est ): 13.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0755 Octanol/air (Koa) model: 23.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.7312 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 329.9312 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.469 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.342 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 50.399998 E-17 cm3/molecule-sec [Trans-] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 32.743 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.01E+006 Log Koc: 6.303 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 = 3.876 (BCF = 7522) log Kow used: 7.68 (estimated) Volatilization from Water: Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.187E+004 hours (3828 days) Half-Life from Model Lake : 1.002E+006 hours (4.176E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00452 0.467 1000 Water 1.42 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.72e+003 hr
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