ChemSpider 2D Image | 2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran | C10H10O2

2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID9161759

More details:

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

2,3,6,7-Tetrahydrobenzo[1,2-b:4,5-b']difuran
2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran [German] [ACD/IUPAC Name]
2,3,6,7-Tetrahydrofuro[2,3-f][1]benzofuran [ACD/IUPAC Name]
2,3,6,7-Tétrahydrofuro[2,3-f][1]benzofurane [French] [ACD/IUPAC Name]
81926-24-1 [RN]
Benzo[1,2-b:4,5-b']difuran, 2,3,6,7-tetrahydro- [ACD/Index Name]
[81926-24-1] [RN]
2,3,6,7-Tetrahydrobenzo[1,2-b
2,3,6,7-Tetrahydro-benzo[1,2-b
2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b???]difuran
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 287.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 133.7±17.8 °C
    Index of Refraction: 1.604
    Molar Refractivity: 44.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.33
    ACD/KOC (pH 5.5): 371.52
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.33
    ACD/KOC (pH 7.4): 371.52
    Polar Surface Area: 18 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 129.7±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0199 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):  174.7
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-006  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -3.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0435
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5646
   Biowin6 (MITI Non-Linear Model):   0.7217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5177
 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):  2.65 Pa (0.0199 mm Hg)
  Log Koa (Koawin est  ): 6.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-005 
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.000113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4662 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.3
      Log Koc:  2.492 

 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 = 1.629 (BCF = 42.55)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         14  hours
    Half-Life from Model Lake :      259.5  hours   (10.81 days)

 Removal In Wastewater Treatment:
    Total removal:               8.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.64  percent
    Total to Air:                2.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           3.7          1000       
   Water     16.8            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.401           8.1e+003     0          
     Persistence Time: 927 hr

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