ChemSpider 2D Image | 4-[(E)-1-Cyano-2-(2-furyl)vinyl]benzonitrile | C14H8N2O

4-[(E)-1-Cyano-2-(2-furyl)vinyl]benzonitrile

  • Molecular FormulaC14H8N2O
  • Average mass220.226 Da
  • Monoisotopic mass220.063660 Da
  • ChemSpider ID837988

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-1-Cyan-2-(2-furyl)vinyl]benzonitril [German] [ACD/IUPAC Name]
4-[(E)-1-Cyano-2-(2-furyl)vinyl]benzonitrile [ACD/IUPAC Name]
4-[(E)-1-Cyano-2-(2-furyl)vinyl]benzonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-cyano-α-(2-furanylmethylene)-, (αE)- [ACD/Index Name]
4-[(1E)-1-cyano-2-(furan-2-yl)eth-1-en-1-yl]benzonitrile
4-[(E)-1-cyano-2-(furan-2-yl)ethenyl]benzonitrile

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

ZINC00582319 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.8±27.9 °C
Index of Refraction: 1.611
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.98
ACD/KOC (pH 5.5): 966.82
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.98
ACD/KOC (pH 7.4): 966.82
Polar Surface Area: 61 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 178.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-005 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):  131.6
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.909 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2567
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0946
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  0.000748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.0565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3040 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.14E+004
      Log Koc:  4.330 

 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 = 1.240 (BCF = 17.37)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.266E+005  hours   (1.361E+004 days)
    Half-Life from Model Lake : 3.563E+006  hours   (1.485E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0202          4.01         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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