ChemSpider 2D Image | (2Z)-3-[4-(3-Formyl-1H-indol-1-yl)phenyl]-2-(3-pyridinyl)acrylonitrile | C23H15N3O

(2Z)-3-[4-(3-Formyl-1H-indol-1-yl)phenyl]-2-(3-pyridinyl)acrylonitrile

  • Molecular FormulaC23H15N3O
  • Average mass349.385 Da
  • Monoisotopic mass349.121521 Da
  • ChemSpider ID1222935

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[4-(3-Formyl-1H-indol-1-yl)phenyl]-2-(3-pyridinyl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-[4-(3-Formyl-1H-indol-1-yl)phenyl]-2-(3-pyridinyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-3-[4-(3-Formyl-1H-indol-1-yl)phényl]-2-(3-pyridinyl)acrylonitrile [French] [ACD/IUPAC Name]
3-Pyridineacetonitrile, α-[[4-(3-formyl-1H-indol-1-yl)phenyl]methylene]-, (αZ)- [ACD/Index Name]
(2Z)-3-[4-(3-formyl-1H-indol-1-yl)phenyl]-2-(pyridin-3-yl)prop-2-enenitrile
(Z)-3-[4-(3-formyl-1H-indol-1-yl)phenyl]-2-(3-pyridinyl)-2-propenenitrile
692287-43-7 [RN]
MFCD03102550 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.2±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1180.43
    ACD/KOC (pH 5.5): 5474.32
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1201.72
    ACD/KOC (pH 7.4): 5573.06
    Polar Surface Area: 59 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 298.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  1.418
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -16.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0183
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1528  (months      )
   Biowin4 (Primary Survey Model) :   3.4563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2353
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2856
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 20.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  1.02E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4270 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 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
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.902E+005
      Log Koc:  5.771 

 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 = 2.347 (BCF = 222.2)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+015  hours   (8.476E+013 days)
    Half-Life from Model Lake : 2.219E+016  hours   (9.246E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.66e-009       2.07         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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