ChemSpider 2D Image | dihydrofuran | C4H6O

dihydrofuran

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID64096

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

2,3-Dihydrofuran [ACD/IUPAC Name]
2,3-Dihydrofuran [German] [ACD/IUPAC Name]
2,3-Dihydrofurane [French] [ACD/IUPAC Name]
dihydrofuran
Furan, 2,3-dihydro- [ACD/Index Name]
T5O BUTJ [WLN]
[1191-99-7]
1191-99-7 [RN]
2,3-DHF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

200018_ALDRICH [DBID]
37298_FLUKA [DBID]
NSC 85221 [DBID]
NSC85221 [DBID]
ZINC01752336 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 54.5±0.0 °C at 760 mmHg
Vapour Pressure: 258.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.5±3.0 kJ/mol
Flash Point: -24.4±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 19.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.43
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.43
Polar Surface Area: 9 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 73.1±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  259  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  54.5 deg C
    VP  (exp database):  2.50E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.273e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95193 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 :   3.96E-003  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.298E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -0.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5569
   Biowin6 (MITI Non-Linear Model):   0.7161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1918
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.33E+004 Pa (250 mm Hg)
  Log Koa (Koawin est  ): 1.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-011 
       Octanol/air (Koa) model:  7.96E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-009 
       Mackay model           :  7.2E-009 
       Octanol/air (Koa) model:  6.37E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8972 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 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): 5.23E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.881
      Log Koc:  0.689 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.77  hours
    Half-Life from Model Lake :      89.51  hours   (3.73 days)

 Removal In Wastewater Treatment:
    Total removal:              20.56  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               18.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            1.93         1000       
   Water     63.9            360          1000       
   Soil      34.3            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 122 hr




                    

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