ChemSpider 2D Image | 5-Formyl-2-furonitrile | C6H3NO2

5-Formyl-2-furonitrile

  • Molecular FormulaC6H3NO2
  • Average mass121.093 Da
  • Monoisotopic mass121.016380 Da
  • ChemSpider ID557364

More details:

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

2-Furancarbonitrile, 5-formyl- [ACD/Index Name]
42061-89-2 [RN]
5-formyl-2-Furancarbonitrile
5-Formyl-2-furonitril [German] [ACD/IUPAC Name]
5-Formyl-2-furonitrile [ACD/IUPAC Name]
5-Formyl-2-furonitrile [French] [ACD/IUPAC Name]
5-Formylfuran-2-carbonitrile
[42061-89-2] [RN]
2-furancarbonitrile,5-formyl-
5-cyano-2-furaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 206.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.3±3.0 kJ/mol
    Flash Point: 78.9±21.8 °C
    Index of Refraction: 1.514
    Molar Refractivity: 28.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.45
    ACD/KOC (pH 5.5): 45.36
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.45
    ACD/KOC (pH 7.4): 45.36
    Polar Surface Area: 54 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 95.6±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.076  (Modified Grain method)
    Subcooled liquid VP: 0.0882 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):  2.563e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.725E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2815
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8514
   Biowin6 (MITI Non-Linear Model):   0.9044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 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):  11.8 Pa (0.0882 mm Hg)
  Log Koa (Koawin est  ): 5.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-007 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.21E-006 
       Mackay model           :  2.04E-005 
       Octanol/air (Koa) model:  8.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5052 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.51
      Log Koc:  1.021 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4996  hours   (208.2 days)
    Half-Life from Model Lake : 5.459E+004  hours   (2275 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            12.5         1000       
   Water     43.7            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 402 hr

    Click to predict properties on the Chemicalize site


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