ChemSpider 2D Image | (2E)-2-Cyano-3-[1-(2-cyanobenzyl)-1H-indol-3-yl]-N-phenylacrylamide | C26H18N4O

(2E)-2-Cyano-3-[1-(2-cyanobenzyl)-1H-indol-3-yl]-N-phenylacrylamide

  • Molecular FormulaC26H18N4O
  • Average mass402.447 Da
  • Monoisotopic mass402.148071 Da
  • ChemSpider ID1132502

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-[1-(2-cyanbenzyl)-1H-indol-3-yl]-N-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-[1-(2-cyanobenzyl)-1H-indol-3-yl]-N-phenylacrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-[1-(2-cyanobenzyl)-1H-indol-3-yl]-N-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[1-[(2-cyanophenyl)methyl]-1H-indol-3-yl]-N-phenyl-, (2E)- [ACD/Index Name]
(E)-2-CYANO-3-[1-[(2-CYANOPHENYL)METHYL]INDOL-3-YL]-N-PHENYLPROP-2-ENAMIDE

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

ZINC01189815 [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: 711.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 384.2±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2382.45
ACD/KOC (pH 5.5): 9096.38
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2382.21
ACD/KOC (pH 7.4): 9095.45
Polar Surface Area: 82 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 343.1±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-015  (Modified Grain method)
    Subcooled liquid VP: 1.49E-012 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):  0.05223
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048479 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 :   8.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -16.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5082
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1128  (months      )
   Biowin4 (Primary Survey Model) :   3.3470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1497
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9305
 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):  1.99E-010 Pa (1.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+004 
       Octanol/air (Koa) model:  1.23E+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 = 194.0979 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.453E+006
      Log Koc:  6.390 

 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 = 3.347 (BCF = 2221)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+015  hours   (5.505E+013 days)
    Half-Life from Model Lake : 1.441E+016  hours   (6.006E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       3.98e-006       1.32         1000       
   Water     5.07            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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