ChemSpider 2D Image | N-{(2Z,4E)-1-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-4-methyl-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamide | C27H23N3O4

N-{(2Z,4E)-1-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-4-methyl-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamide

  • Molecular FormulaC27H23N3O4
  • Average mass453.489 Da
  • Monoisotopic mass453.168854 Da
  • ChemSpider ID7968340

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Pentadienoic acid, 2-(benzoylamino)-4-methyl-5-phenyl-, 2-[(1E)-1,3-benzodioxol-5-ylmethylene]hydrazide, (2Z,4E)- [ACD/Index Name]
N-{(2Z,4E)-1-[(2E)-2-(1,3-Benzodioxol-5-ylmethylen)hydrazino]-4-methyl-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamid [German] [ACD/IUPAC Name]
N-{(2Z,4E)-1-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-4-methyl-1-oxo-5-phenyl-2,4-pentadien-2-yl}benzamide [ACD/IUPAC Name]
N-{(2Z,4E)-1-[(2E)-2-(1,3-Benzodioxol-5-ylméthylène)hydrazino]-4-méthyl-1-oxo-5-phényl-2,4-pentadién-2-yl}benzamide [French] [ACD/IUPAC Name]
353780-45-7 [RN]
N-(1-{[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]carbonyl}-3-methyl-4-phenyl-1,3-butadienyl)benzamide
N-[(2Z,4E)-1-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
QXQXBDNAEQKYTE-ZLTKRHJYSA-N

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

AK-968/11200128 [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: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 847.57
    ACD/KOC (pH 5.5): 4340.96
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 847.21
    ACD/KOC (pH 7.4): 4339.14
    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 :   5.72E-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:  -13.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.051
      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)    :   0.0097
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4935
 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  ): 19.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+005 
       Octanol/air (Koa) model:  2.76E+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 = 117.6050 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 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:  5.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+012  hours   (9.082E+010 days)
    Half-Life from Model Lake : 2.378E+013  hours   (9.908E+011 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       0.00512         0.363        1000       
   Water     5.69            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  41.7            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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