ChemSpider 2D Image | 2-Furonitrile | C5H3NO


  • Molecular FormulaC5H3NO
  • Average mass93.083 Da
  • Monoisotopic mass93.021461 Da
  • ChemSpider ID62458

More details:

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

210-537-4 [EINECS]
2-Furancarbonitrile [ACD/Index Name]
2-Furonitril [German] [ACD/IUPAC Name]
2-Furonitrile [ACD/IUPAC Name] [Wiki]
2-Furonitrile [French] [ACD/IUPAC Name]
2-Furyl cyanide
617-90-3 [RN]
furan, 2-cyano-

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

2LRK86H722 [DBID]
NSC35567 [DBID]
ZINC01668241 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14204]
    • Safety:

      10-20/21/22 Alfa Aesar A12214
      20/21/22 Novochemy [NC-14204]
      20/21/36/37/39 Novochemy [NC-14204]
      23-36/37 Alfa Aesar A12214
      3 Alfa Aesar A12214
      Danger Alfa Aesar A12214
      Danger Biosynth W-203307
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A12214
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A12214
      GHS02; GHS05; GHS07 Biosynth W-203307
      GHS07; GHS09 Novochemy [NC-14204]
      H226; H302; H312; H318; H332 Biosynth W-203307
      H311-H226-H302-H332 Alfa Aesar A12214
      H332; H403 Novochemy [NC-14204]
      Harmful SynQuest 4H37-1-W9, 58702
      IRRITANT Matrix Scientific 085297
      P260-P280h-P309-P310 Alfa Aesar A12214
      P280; P305+P351+P338 Biosynth W-203307
      P305+P351+P338; P376; P270 Novochemy [NC-14204]
      R52/53 Novochemy [NC-14204]
      Warning Novochemy [NC-14204]
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 89) NIST Spectra mainlib_118117, replib_793
    • Retention Index (Normal Alkane):

      776 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 617903; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      822 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 617903; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 149.7±13.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.493
Molar Refractivity: 23.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 85.02
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 85.02
Polar Surface Area: 37 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 81.9±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) =  0.91
    Log Kow (Exper. database match) =  0.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  147 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.005e+004
       log Kow used: 0.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5150.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.619E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (exp database)
  Log Kaw used:  -2.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.6065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  563 Pa (4.22 mm Hg)
  Log Koa (Koawin est  ): 3.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-009 
       Octanol/air (Koa) model:  1.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-007 
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  8.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1511 E-12 cm3/molecule-sec
      Half-Life =     1.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.21
      Log Koc:  1.726 

 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: 0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  5.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.87  hours
    Half-Life from Model Lake :      210.4  hours   (8.766 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.6             35.9         1000       
   Water     44.1            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 293 hr


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