ChemSpider 2D Image | N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-3-oxo-1-propen-2-yl]benzamide | C27H23N3O4

N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC27H23N3O4
  • Average mass453.489 Da
  • Monoisotopic mass453.168854 Da
  • ChemSpider ID4494618
  • Double-bond stereo - Double-bond stereo


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

2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-2-(benzoylamino)-, 2-[(1E,2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazide, (2E)- [ACD/Index Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-yliden]hydrazino}-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-méthyl-3-phényl-2-propén-1-ylidène]hydrazino}-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(1E)-1-(1,3-Benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazino}-3-oxoprop-1-en-2-yl]benzamide
424798-22-1 [RN]
APKIAFPJVOZLRK-IZIAZMTESA-N
N-(2-(1,3-benzodioxol-5-yl)-1-{[2-(2-methyl-3-phenyl-2-propen-1-ylidene)hydrazino]carbonyl}vinyl)benzamide
N-(2-(1,3-benzodioxol-5-yl)-1-{[2-(2-methyl-3-phenyl-2-propenylidene)hydrazino]carbonyl}vinyl)benzamide
N-[(1E)-1-(1,3-benzodioxol-5-yl)-3-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazinyl}-3-oxoprop-1-en-2-yl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33113029 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 130.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1981.07
    ACD/KOC (pH 5.5): 7970.91
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1979.93
    ACD/KOC (pH 7.4): 7966.31
    Polar Surface Area: 89 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 373.5±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) =  5.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  704.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  307.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.75E-017  (Modified Grain method)
        Subcooled liquid VP: 1.29E-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):  0.03336
           log Kow used: 5.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1217 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.30E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.565E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.42  (KowWin est)
      Log Kaw used:  -13.870  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.290
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2618
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0706  (months      )
       Biowin4 (Primary Survey Model) :   3.5629  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0313
       Biowin6 (MITI Non-Linear Model):   0.0052
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6925
     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):  1.72E-011 Pa (1.29E-013 mm Hg)
      Log Koa (Koawin est  ): 19.290
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.74E+005 
           Octanol/air (Koa) model:  4.79E+006 
       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 = 141.5114 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.907 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    90.824997 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.169 Min
       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    :  1.042E+006
          Log Koc:  6.018 
    
     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 = 3.473 (BCF = 2969)
           log Kow used: 5.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.778E+012  hours   (1.574E+011 days)
        Half-Life from Model Lake : 4.122E+013  hours   (1.717E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.19  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.45  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       0.00355         0.26         1000       
       Water     5.64            1.44e+003    1000       
       Soil      53              2.88e+003    1000       
       Sediment  41.4            1.3e+004     0          
         Persistence Time: 2.97e+003 hr
    
    
    
    
                        

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