ChemSpider 2D Image | 3,6-Bis(methylene)octahydro-1-benzofuran | C10H14O

3,6-Bis(methylene)octahydro-1-benzofuran

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID508372

More details:

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

3,6-Bis(methylene)octahydro-1-benzofuran [ACD/IUPAC Name]
3,6-Diméthylèneoctahydro-1-benzofurane [French] [ACD/IUPAC Name]
3,6-Dimethylenoctahydro-1-benzofuran [German] [ACD/IUPAC Name]
Benzofuran, octahydro-3,6-bis(methylene)- [ACD/Index Name]
3,6-Dimethyleneoctahydro-1-benzofuran
3,9-Epoxy-p-mentha-1,8(10)-diene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 211.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 76.5±25.3 °C
Index of Refraction: 1.496
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.82
ACD/KOC (pH 5.5): 546.18
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.82
ACD/KOC (pH 7.4): 546.18
Polar Surface Area: 9 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 154.2±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.704  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  163.4
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.74 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 :   1.25E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.516E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -1.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.2466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1164
 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):  86 Pa (0.645 mm Hg)
  Log Koa (Koawin est  ): 4.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-008 
       Octanol/air (Koa) model:  6.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-006 
       Mackay model           :  2.79E-006 
       Octanol/air (Koa) model:  5.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4938 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.1
      Log Koc:  2.162 

 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 = 1.704 (BCF = 50.53)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.825  hours
    Half-Life from Model Lake :      122.7  hours   (5.112 days)

 Removal In Wastewater Treatment:
    Total removal:              37.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.53  percent
    Total to Air:               32.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.449           1.76         1000       
   Water     21.5            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.45            3.24e+003    0          
     Persistence Time: 314 hr

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