ChemSpider 2D Image | MFCD01536142 | C21H24N4O6

MFCD01536142

  • Molecular FormulaC21H24N4O6
  • Average mass428.439 Da
  • Monoisotopic mass428.169586 Da
  • ChemSpider ID12234661

  • Double-bond stereo - Double-bond stereo

More details:

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

MFCD01536142
N'1,N'5-Bis[(E)-(4-hydroxy-3-methoxyphenyl)methylen]pentandihydrazid [German] [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-(4-hydroxy-3-methoxyphenyl)methylene]pentanedihydrazide [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-(4-hydroxy-3-méthoxyphényl)méthylène]pentanedihydrazide [French] [ACD/IUPAC Name]
Pentanedioic acid, bis[2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazide] [ACD/Index Name]
(N'1E,N'5E)-N'1,N'5-bis(4-hydroxy-3-methoxybenzylidene)glutarohydrazide
328113-74-2 [RN]
N'(1),N'(5)-BIS(4-HYDROXY-3-METHOXYBENZYLIDENE)PENTANEDIHYDRAZIDE
N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-N'-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]pentane-1,5-diamide
N'1,N'5-bis[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]pentanedihydrazide
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    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: 1.590
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.91
    ACD/KOC (pH 5.5): 347.55
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.45
    ACD/KOC (pH 7.4): 327.16
    Polar Surface Area: 142 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 332.6±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-019  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  624.4
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.119E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -21.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0390
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2489  (months      )
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1353
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7660
 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):  9.87E-014 Pa (7.4E-016 mm Hg)
  Log Koa (Koawin est  ): 22.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+007 
       Octanol/air (Koa) model:  2.85E+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 =  92.4291 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 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    :  4.458E+005
      Log Koc:  5.649 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+020  hours   (6.026E+018 days)
    Half-Life from Model Lake : 1.578E+021  hours   (6.574E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.61e-007       2.78         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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