ChemSpider 2D Image | N-[(1Z)-3-{[2-(1H-Benzimidazol-2-yl)ethyl]amino}-1-(1,3-benzodioxol-5-yl)-3-oxo-1-propen-2-yl]benzamide | C26H22N4O4

N-[(1Z)-3-{[2-(1H-Benzimidazol-2-yl)ethyl]amino}-1-(1,3-benzodioxol-5-yl)-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID4455136

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-1-[[[2-(1H-benzimidazol-2-yl)ethyl]amino]carbonyl]-2-(1,3-benzodioxol-5-yl)ethenyl]- [ACD/Index Name]
N-[(1Z)-3-{[2-(1H-Benzimidazol-2-yl)ethyl]amino}-1-(1,3-benzodioxol-5-yl)-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-3-{[2-(1H-Benzimidazol-2-yl)ethyl]amino}-1-(1,3-benzodioxol-5-yl)-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-3-{[2-(1H-Benzimidazol-2-yl)éthyl]amino}-1-(1,3-benzodioxol-5-yl)-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
1164550-10-0 [RN]
3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(2Z)-N-(2-benzimidazol-2-ylethyl)-2-(phenylcarbonylamino)prop-2-enamide
N-[(1Z)-3-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
N-{(Z)-2-Benzo[1,3]dioxol-5-yl-1-[2-(1H-benzoimidazol-2-yl)-ethylcarbamoyl]-vinyl}-benzamide
N-{2-Benzo[1,3]dioxol-5-yl-1-[2-(1H-benzoimidazol-2-yl)-ethylcarbamoyl]-vinyl}-benzamide

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

A3507/0148587 [DBID]
MLS000331689 [DBID]
SMR000220796 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 844.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 122.7±3.0 kJ/mol
    Flash Point: 464.7±34.3 °C
    Index of Refraction: 1.707
    Molar Refractivity: 129.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 25.66
    ACD/KOC (pH 5.5): 269.12
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.62
    ACD/KOC (pH 7.4): 698.76
    Polar Surface Area: 105 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 331.4±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  810.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-020  (Modified Grain method)
    Subcooled liquid VP: 1.65E-016 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):  0.5706
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -18.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3981
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9173  (months      )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1220
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1599
 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):  2.2E-014 Pa (1.65E-016 mm Hg)
  Log Koa (Koawin est  ): 22.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+008 
       Octanol/air (Koa) model:  2.62E+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 = 146.0158 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  9.273E+004
      Log Koc:  4.967 

 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 = 2.355 (BCF = 226.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.833E+016  hours   (2.43E+015 days)
    Half-Life from Model Lake : 6.363E+017  hours   (2.651E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00165         1.55         1000       
   Water     8.72            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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