ChemSpider 2D Image | 4,4'-Methylenebis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan) | C25H32O2

4,4'-Methylenebis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan)

  • Molecular FormulaC25H32O2
  • Average mass364.520 Da
  • Monoisotopic mass364.240234 Da
  • ChemSpider ID2987916

More details:

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

4,4'-Methylenbis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan) [ACD/IUPAC Name]
4,4'-Méthylènebis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furane) [French] [ACD/IUPAC Name]
66612-39-3 [RN]
Dibenzofuran, 4,4'-methylenebis[1,2,3,4,6,7,8,9-octahydro- [ACD/Index Name]
(4R)-4-[[(4R)-1,2,3,4,6,7,8,9-octahydrodibenzofuran-4-yl]methyl]-1,2,3,4,6,7,8,9-octahydrodibenzofuran
(4R,4'R)-4,4'-methanediylbis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan)
(4S,4'R)-4,4'-methanediylbis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan)
(4S,4'S)-4,4'-methanediylbis(1,2,3,4,6,7,8,9-octahydrodibenzo[b,d]furan)
4-(1,2,3,4,6,7,8,9-octahydrodibenzofuran-4-ylmethyl)-1,2,3,4,6,7,8,9-octahydrodibenzofuran
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 503.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 267.9±15.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 9.23
    ACD/LogD (pH 5.5): 8.52
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1024606.69
    ACD/LogD (pH 7.4): 8.52
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1024606.69
    Polar Surface Area: 26 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 325.4±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) =  10.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  8.177e-006
       log Kow used: 10.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040583 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.438E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.29  (KowWin est)
  Log Kaw used:  -0.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0855  (months      )
   Biowin4 (Primary Survey Model) :   3.0379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2689
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1226
 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):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.4804 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.670 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.983E+006
      Log Koc:  6.297 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.088  hours
    Half-Life from Model Lake :      182.9  hours   (7.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00468         0.466        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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