ChemSpider 2D Image | 2-Allylfuran | C7H8O

2-Allylfuran

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID462008

More details:

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

2-(2-Propenyl)furan
2-(2-Propenyl)-furan
2-(prop-2-en-1-yl)furan
2-Allylfuran [ACD/IUPAC Name]
2-Allylfuran [German] [ACD/IUPAC Name]
2-Allylfurane [French] [ACD/IUPAC Name]
Furan, 2-(2-propen-1-yl)- [ACD/Index Name]
Furan, 2-(2-propenyl)-
2-propenylfuran
3-(2-Furyl)prop-1-ene
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      831 (estimated with error: 68) NIST Spectra mainlib_249136

    • Retention Index (Normal Alkane):

      856 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 75135410; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 119.3±9.0 °C at 760 mmHg
Vapour Pressure: 19.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 16.1±5.6 °C
Index of Refraction: 1.469
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.56
ACD/KOC (pH 5.5): 518.61
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.56
ACD/KOC (pH 7.4): 518.61
Polar Surface Area: 13 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 116.6±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  489
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.907E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -0.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3779
   Biowin6 (MITI Non-Linear Model):   0.4317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2074
 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):  1.23E+003 Pa (9.25 mm Hg)
  Log Koa (Koawin est  ): 3.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-009 
       Octanol/air (Koa) model:  4.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.79E-008 
       Mackay model           :  1.95E-007 
       Octanol/air (Koa) model:  3.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8704 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.422 (BCF = 26.42)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00779 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      99.63  hours   (4.151 days)

 Removal In Wastewater Treatment:
    Total removal:              75.75  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:               73.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            1.85         1000       
   Water     52.9            360          1000       
   Soil      44.8            720          1000       
   Sediment  0.572           3.24e+003    0          
     Persistence Time: 118 hr

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