ChemSpider 2D Image | (2Z,4E)-2-Cyano-N-(2-naphthyl)-5-phenyl-2,4-pentadienamide | C22H16N2O

(2Z,4E)-2-Cyano-N-(2-naphthyl)-5-phenyl-2,4-pentadienamide

  • Molecular FormulaC22H16N2O
  • Average mass324.375 Da
  • Monoisotopic mass324.126251 Da
  • ChemSpider ID4830990

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E)-2-Cyan-N-(2-naphthyl)-5-phenyl-2,4-pentadienamid [German] [ACD/IUPAC Name]
(2Z,4E)-2-Cyano-N-(2-naphthyl)-5-phenyl-2,4-pentadienamide [ACD/IUPAC Name]
(2Z,4E)-2-Cyano-N-(2-naphthyl)-5-phenylpenta-2,4-dienamide
(2Z,4E)-2-Cyano-N-(2-naphtyl)-5-phényl-2,4-pentadiénamide [French] [ACD/IUPAC Name]
2,4-Pentadienamide, 2-cyano-N-2-naphthalenyl-5-phenyl-, (2Z,4E)- [ACD/Index Name]
(2Z,4E)-2-cyano-N-(naphthalen-2-yl)-5-phenylpenta-2,4-dienamide
(2Z,4E)-2-cyano-N-naphthalen-2-yl-5-phenylpenta-2,4-dienamide
2-Cyano-5-phenyl-penta-2,4-dienoic acid naphthalen-2-ylamide
340307-41-7 [RN]

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

ZINC04209268 [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: 605.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.3±31.5 °C
    Index of Refraction: 1.715
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 916.34
    ACD/KOC (pH 5.5): 4590.30
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 916.25
    ACD/KOC (pH 7.4): 4589.81
    Polar Surface Area: 53 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 261.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 9.09E-010 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):  0.1333
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2384
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0626
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8793
 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):  1.21E-007 Pa (9.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  3.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4732 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.486000 E-17 cm3/molecule-sec
      Half-Life =     2.358 Days (at 7E11 mol/cm3)
      Half-Life =     56.593 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    :  4.054E+005
      Log Koc:  5.608 

 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 = 3.408 (BCF = 2556)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+010  hours   (1.098E+009 days)
    Half-Life from Model Lake : 2.876E+011  hours   (1.198E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00033         1.18         1000       
   Water     6.41            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  29.3            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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