ChemSpider 2D Image | 2-{3-[(E)-2-Cyano-2-(3-nitrophenyl)vinyl]-1H-indol-1-yl}-N-phenylacetamide | C25H18N4O3

2-{3-[(E)-2-Cyano-2-(3-nitrophenyl)vinyl]-1H-indol-1-yl}-N-phenylacetamide

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID1057864

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-1-acetamide, 3-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-N-phenyl- [ACD/Index Name]
2-{3-[(E)-2-Cyan-2-(3-nitrophenyl)vinyl]-1H-indol-1-yl}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{3-[(E)-2-Cyano-2-(3-nitrophenyl)vinyl]-1H-indol-1-yl}-N-phenylacetamide [ACD/IUPAC Name]
2-{3-[(E)-2-Cyano-2-(3-nitrophényl)vinyl]-1H-indol-1-yl}-N-phénylacétamide [French] [ACD/IUPAC Name]
2-{3-[(1E)-2-CYANO-2-(3-NITROPHENYL)ETH-1-EN-1-YL]-1H-INDOL-1-YL}-N-PHENYLACETAMIDE
2-{3-[(1E)-2-CYANO-2-(3-NITROPHENYL)ETH-1-EN-1-YL]INDOL-1-YL}-N-PHENYLACETAMIDE
2-{3-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-1H-indol-1-yl}-N-phenylacetamide
2-{3-[2-Cyano-2-(3-nitro-phenyl)-vinyl]-indol-1-yl}-N-phenyl-acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.9±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4353.04
ACD/KOC (pH 5.5): 14003.62
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4353.08
ACD/KOC (pH 7.4): 14003.74
Polar Surface Area: 104 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 335.6±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-016  (Modified Grain method)
    Subcooled liquid VP: 8.62E-013 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):  0.0311
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069272 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 :   3.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -16.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8866
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   3.2750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3633
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1112
 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):  1.15E-010 Pa (8.62E-013 mm Hg)
  Log Koa (Koawin est  ): 21.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+004 
       Octanol/air (Koa) model:  1.56E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0342 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.856E+005
      Log Koc:  5.947 

 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 = 3.086 (BCF = 1218)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+015  hours   (1.567E+014 days)
    Half-Life from Model Lake : 4.102E+016  hours   (1.709E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       2.87e-006       1.4          1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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