ChemSpider 2D Image | 3a,8a-Dihydrofuro[2,3-b][1]benzofuran | C10H8O2

3a,8a-Dihydrofuro[2,3-b][1]benzofuran

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID37319

More details:






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

3a,8a-Dihydrofuro[2,3-b][1]benzofuran [ACD/IUPAC Name]
3a,8a-Dihydrofuro[2,3-b][1]benzofuran [German] [ACD/IUPAC Name]
3a,8a-Dihydrofuro[2,3-b][1]benzofurane [French] [ACD/IUPAC Name]
Furo[2,3-b]benzofuran, 3a,8a-dihydro- [ACD/Index Name]
3a,8a-dihydrofuro(2,3-b)benzofuran
3a-8a-Dihydrofuro(2,3-b)benzofuran
3α,8α-DIHYDROFURO[2,3-B]BENZOFURAN
53737-95-4 [RN]
Dihydrofurobenzofuran
Furo(2,3-b)benzofuran, 3a,8a-dihydro-
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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: 252.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.7±26.9 °C
Index of Refraction: 1.601
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.23
ACD/KOC (pH 5.5): 244.46
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.23
ACD/KOC (pH 7.4): 244.46
Polar Surface Area: 18 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 128.1±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0197  (Modified Grain method)
    Subcooled liquid VP: 0.0297 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):  1562
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.582 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 :   6.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -3.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.5325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4803
   Biowin6 (MITI Non-Linear Model):   0.4471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1862
 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):  3.96 Pa (0.0297 mm Hg)
  Log Koa (Koawin est  ): 5.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-007 
       Octanol/air (Koa) model:  7.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-005 
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  6.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7520 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 4.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.78
      Log Koc:  1.880 

 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 = 0.780 (BCF = 6.019)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.3  hours   (4.97 days)
    Half-Life from Model Lake :       1407  hours   (58.64 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           1.64         1000       
   Water     32.8            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 738 hr




                    

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