ChemSpider 2D Image | (2Z)-2-Phenyl-3-(5-phenyl-2-furyl)acrylonitrile | C19H13NO

(2Z)-2-Phenyl-3-(5-phenyl-2-furyl)acrylonitrile

  • Molecular FormulaC19H13NO
  • Average mass271.313 Da
  • Monoisotopic mass271.099701 Da
  • ChemSpider ID634279

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Phenyl-3-(5-phenyl-2-furyl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-2-Phenyl-3-(5-phenyl-2-furyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-Phényl-3-(5-phényl-2-furyl)acrylonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[(5-phenyl-2-furanyl)methylene]-, (αZ)- [ACD/Index Name]
(2Z)-2-phenyl-3-(5-phenyl(2-furyl))prop-2-enenitrile
(2Z)-2-phenyl-3-(5-phenylfuran-2-yl)prop-2-enenitrile
(Z)-2-phenyl-3-(5-phenylfuran-2-yl)prop-2-enenitrile
2-Phenyl-3-(5-phenyl-furan-2-yl)-acrylonitrile
32932-64-2 [RN]
MFCD01816854

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

ZINC00134364 [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: 430.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5407.04
    ACD/KOC (pH 5.5): 16354.77
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5407.04
    ACD/KOC (pH 7.4): 16354.77
    Polar Surface Area: 37 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 234.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  0.8803
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86385 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 :   2.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -6.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1816
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0814
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0538
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 10.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2722 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 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): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.583E+005
      Log Koc:  5.412 

 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 = 2.947 (BCF = 884.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.571E+004  hours   (1904 days)
    Half-Life from Model Lake : 4.988E+005  hours   (2.078E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0643          2.64         1000       
   Water     12.3            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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