ChemSpider 2D Image | 2-Isopropenylfuran | C7H8O

2-Isopropenylfuran

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID10722822

More details:

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

2-(prop-1-en-2-yl)furan
2-Isopropenylfuran [ACD/IUPAC Name]
2-Isopropenylfuran [German] [ACD/IUPAC Name]
2-Isopropénylfurane [French] [ACD/IUPAC Name]
6137-68-4 [RN]
Furan, 2-(1-methylethenyl)- [ACD/Index Name]
2-(1-PROPEN-2-YL)FURAN
MFCD20384561

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 120.1±9.0 °C at 760 mmHg
    Vapour Pressure: 18.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.3±3.0 kJ/mol
    Flash Point: 16.7±5.6 °C
    Index of Refraction: 1.467
    Molar Refractivity: 32.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.80
    ACD/KOC (pH 5.5): 595.22
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.80
    ACD/KOC (pH 7.4): 595.22
    Polar Surface Area: 13 Å2
    Polarizability: 13.0±0.5 10-24cm3
    Surface Tension: 25.9±3.0 dyne/cm
    Molar Volume: 118.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  437.8
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  866.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.290E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -0.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6961
   Biowin2 (Non-Linear Model)     :   0.8135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.4602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3232
 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):  1.64E+003 Pa (12.3 mm Hg)
  Log Koa (Koawin est  ): 3.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-009 
       Octanol/air (Koa) model:  8.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-008 
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  7.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6123 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 1.465 (BCF = 29.19)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00432 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.202  hours
    Half-Life from Model Lake :      100.3  hours   (4.18 days)

 Removal In Wastewater Treatment:
    Total removal:              63.97  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:               61.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.775           1.18         1000       
   Water     40.5            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.478           3.24e+003    0          
     Persistence Time: 157 hr

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