ChemSpider 2D Image | 4,5-Dihydro-2-furancarbonitrile | C5H5NO


  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID13559885

More details:

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

2-Furancarbonitrile, 4,5-dihydro- [ACD/Index Name]
4,5-Dihydro-2-furancarbonitril [German] [ACD/IUPAC Name]
4,5-Dihydro-2-furancarbonitrile [ACD/IUPAC Name]
4,5-Dihydro-2-furanecarbonitrile [French] [ACD/IUPAC Name]
108734-03-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 172.5±30.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.9±3.0 kJ/mol
    Flash Point: 67.4±18.4 °C
    Index of Refraction: 1.484
    Molar Refractivity: 24.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 44.90
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.43
    ACD/KOC (pH 7.4): 44.90
    Polar Surface Area: 33 Å2
    Polarizability: 9.7±0.5 10-24cm3
    Surface Tension: 39.0±5.0 dyne/cm
    Molar Volume: 85.7±5.0 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) =  -0.20
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  185.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -6.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.756  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  9.72e+004
           log Kow used: -0.20 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.2695e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.83E-002  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.732E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.20  (KowWin est)
      Log Kaw used:  0.377  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  -0.577
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6619
       Biowin2 (Non-Linear Model)     :   0.9465
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8980  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5480
       Biowin6 (MITI Non-Linear Model):   0.6007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2653
     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):  91.7 Pa (0.688 mm Hg)
      Log Koa (Koawin est  ): -0.577
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.27E-008 
           Octanol/air (Koa) model:  6.5E-014 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.18E-006 
           Mackay model           :  2.62E-006 
           Octanol/air (Koa) model:  5.2E-012 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.6524 E-12 cm3/molecule-sec
          Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.206 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
          Half-Life =     4.030 Days (at 7E11 mol/cm3)
          Half-Life =     96.717 Hrs
       Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.895
          Log Koc:  0.462 
     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: -0.20 (estimated)
     Volatilization from Water:
        Henry LC:  0.0583 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      1.005  hours
        Half-Life from Model Lake :      92.73  hours   (3.864 days)
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              95.76  percent
        Total biodegradation:        0.02  percent
        Total sludge adsorption:     0.31  percent
        Total to Air:               95.43  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       13.5            9.4          1000       
       Water     84.9            360          1000       
       Soil      1.51            720          1000       
       Sediment  0.156           3.24e+003    0          
         Persistence Time: 72.6 hr

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