ChemSpider 2D Image | 4,5-Diphenyl-2-[(E)-(3-pyridinylmethylene)amino]-3-furonitrile | C23H15N3O

4,5-Diphenyl-2-[(E)-(3-pyridinylmethylene)amino]-3-furonitrile

  • Molecular FormulaC23H15N3O
  • Average mass349.385 Da
  • Monoisotopic mass349.121521 Da
  • ChemSpider ID7890477

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Furancarbonitrile, 4,5-diphenyl-2-[[(1E)-3-pyridinylmethylene]amino]- [ACD/Index Name]
4,5-Diphenyl-2-[(E)-(3-pyridinylmethylen)amino]-3-furonitril [German] [ACD/IUPAC Name]
4,5-Diphenyl-2-[(E)-(3-pyridinylmethylene)amino]-3-furonitrile [ACD/IUPAC Name]
4,5-Diphényl-2-[(E)-(3-pyridinylméthylène)amino]-3-furonitrile [French] [ACD/IUPAC Name]
4,5-Diphenyl-2-{[(E)-pyridin-3-ylmethylene]amino}-3-furonitrile
374098-85-8 [RN]
4,5-diphenyl-2-[(E)-pyridin-3-ylmethylideneamino]furan-3-carbonitrile
4,5-diphenyl-2-{[(E)-pyridin-3-ylmethylidene]amino}furan-3-carbonitrile

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 600.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.0±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 107.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2022.82
    ACD/KOC (pH 5.5): 8089.08
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2024.49
    ACD/KOC (pH 7.4): 8095.73
    Polar Surface Area: 62 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 301.3±7.0 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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-011  (Modified Grain method)
    Subcooled liquid VP: 5.46E-009 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):  3.58
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -9.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1745  (months      )
   Biowin4 (Primary Survey Model) :   3.2695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1839
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6106
 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):  7.28E-007 Pa (5.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12 
       Octanol/air (Koa) model:  83.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3962 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+007
      Log Koc:  7.007 

 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 = 3.156 (BCF = 1433)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+008  hours   (6.229E+006 days)
    Half-Life from Model Lake : 1.631E+009  hours   (6.796E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.00661         19.2         1000       
   Water     6.17            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  19.3            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

    Click to predict properties on the Chemicalize site


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