ChemSpider 2D Image | N'~1~,N'~9~-Bis[(E)-(2,4-dihydroxyphenyl)methylene]nonanedihydrazide | C23H28N4O6

N'1,N'9-Bis[(E)-(2,4-dihydroxyphenyl)methylene]nonanedihydrazide

  • Molecular FormulaC23H28N4O6
  • Average mass456.492 Da
  • Monoisotopic mass456.200897 Da
  • ChemSpider ID12234882

  • Double-bond stereo - Double-bond stereo

More details:

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

N'1,N'9-Bis[(E)-(2,4-dihydroxyphenyl)methylen]nonandihydrazid [German] [ACD/IUPAC Name]
N'1,N'9-Bis[(E)-(2,4-dihydroxyphenyl)methylene]nonanedihydrazide [ACD/IUPAC Name]
N'1,N'9-Bis[(E)-(2,4-dihydroxyphényl)méthylène]nonanedihydrazide [French] [ACD/IUPAC Name]
Nonanedioic acid, bis[2-[(1E)-(2,4-dihydroxyphenyl)methylene]hydrazide] [ACD/Index Name]
(N'1E,N'9E)-N'1,N'9-bis(2,4-dihydroxybenzylidene)nonanedihydrazide
324012-41-1 [RN]
N-[(1E)-2-(2,4-dihydroxyphenyl)-1-azavinyl]-N'-[(1E)-2-(2,4-dihydroxyphenyl)-1-azavinyl]nonane-1,9-diamide
N'1,N'9-bis[(1E)-(2,4-dihydroxyphenyl)methylene]nonanedihydrazide
N'1,N'9-bis[(E)-(2,4-dihydroxyphenyl)methylidene]nonanedihydrazide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 120.8±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 3
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.15
    ACD/KOC (pH 5.5): 1553.38
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 154.21
    ACD/KOC (pH 7.4): 1185.00
    Polar Surface Area: 164 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 348.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-021  (Modified Grain method)
    Subcooled liquid VP: 5.22E-018 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):  6.494
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -26.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9935
   Biowin2 (Non-Linear Model)     :   0.5401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0133
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8345
 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):  6.96E-016 Pa (5.22E-018 mm Hg)
  Log Koa (Koawin est  ): 29.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+009 
       Octanol/air (Koa) model:  1.87E+017 
   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 = 230.3632 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.671E+007
      Log Koc:  7.427 

 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 = 1.914 (BCF = 82.11)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+025  hours   (6.475E+023 days)
    Half-Life from Model Lake : 1.695E+026  hours   (7.063E+024 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       2.94e-010       1.11         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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