ChemSpider 2D Image | 3,4-Divanillyltetrahydrofuran | C20H24O5

3,4-Divanillyltetrahydrofuran

  • Molecular FormulaC20H24O5
  • Average mass344.402 Da
  • Monoisotopic mass344.162384 Da
  • ChemSpider ID158474

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4-Divanillyltetrahydrofuran [Wiki]
34730-78-4 [RN]
4,4'-(tetrahydrofuran-3,4-diyldimethanediyl)bis(2-methoxyphenol)
4,4'-(Tetrahydrofuran-3,4-diyldimethylen)bis(2-methoxyphenol) [German] [ACD/IUPAC Name]
4,4'-(Tétrahydrofurane-3,4-diyldiméthylène)bis(2-méthoxyphénol) [French] [ACD/IUPAC Name]
4,4'-[Tetrahydrofuran-3,4-diylbis(methylene)]bis(2-methoxyphenol) [ACD/IUPAC Name]
Phenol, 4,4'-[(tetrahydro-3,4-furandiyl)bis(methylene)]bis[2-methoxy- [ACD/Index Name]
29388-33-8 [RN]
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol
4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 527.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 273.0±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.15
ACD/KOC (pH 5.5): 780.86
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.85
ACD/KOC (pH 7.4): 777.83
Polar Surface Area: 68 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 281.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-009 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):  3.272
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.567 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-017  atm-m3/mole
   Group Method:   1.31E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.202E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -14.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8410
   Biowin2 (Non-Linear Model)     :   0.8963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0401
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  1.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9273 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.215E+004
      Log Koc:  4.507 

 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 = 2.285 (BCF = 192.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+013  hours   (1.234E+012 days)
    Half-Life from Model Lake :  3.23E+014  hours   (1.346E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       8.64e-008       2.57         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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