ChemSpider 2D Image | MFCD00345669 | C22H26N4O4

MFCD00345669

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID7866615
  • Double-bond stereo - Double-bond stereo


More details:






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

6342-33-2 [RN]
Hexanedioic acid, bis[2-[(1E)-(4-methoxyphenyl)methylene]hydrazide] [ACD/Index Name]
MFCD00345669
N'1,N'6-Bis[(E)-(4-methoxyphenyl)methylen]hexandihydrazid [German] [ACD/IUPAC Name]
N'1,N'6-Bis[(E)-(4-methoxyphenyl)methylene]hexanedihydrazide [ACD/IUPAC Name]
N'1,N'6-Bis[(E)-(4-méthoxyphényl)méthylène]hexanedihydrazide [French] [ACD/IUPAC Name]
N'(1),N'(6)-BIS(4-METHOXYBENZYLIDENE)HEXANEDIHYDRAZIDE
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]hexanediamide
N-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]-N'-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]hexane-1,6-diamide
N'1,N'6-bis[(E)-(4-methoxyphenyl)methylidene]hexanedihydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0604/0027972 [DBID]
BAS 00442984 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.564
    Molar Refractivity: 115.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 351.14
    ACD/KOC (pH 5.5): 2310.22
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 351.14
    ACD/KOC (pH 7.4): 2310.26
    Polar Surface Area: 101 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 354.2±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) =  2.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  636.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  276.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.34E-014  (Modified Grain method)
        Subcooled liquid VP: 7.97E-012 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):  17.02
           log Kow used: 2.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  22.399 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.252E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.56  (KowWin est)
      Log Kaw used:  -13.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.936
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8159
       Biowin2 (Non-Linear Model)     :   0.8424
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1758  (months      )
       Biowin4 (Primary Survey Model) :   3.4098  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1262
       Biowin6 (MITI Non-Linear Model):   0.0312
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4397
     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):  1.06E-009 Pa (7.97E-012 mm Hg)
      Log Koa (Koawin est  ): 15.936
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.82E+003 
           Octanol/air (Koa) model:  2.12E+003 
       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 =  78.9780 E-12 cm3/molecule-sec
          Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.625 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  3.008E+005
          Log Koc:  5.478 
    
     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 = 1.275 (BCF = 18.83)
           log Kow used: 2.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.152E+012  hours   (4.799E+010 days)
        Half-Life from Model Lake : 1.256E+013  hours   (5.235E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.28  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.17  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       0.00125         3.25         1000       
       Water     14.1            1.44e+003    1000       
       Soil      85.8            2.88e+003    1000       
       Sediment  0.135           1.3e+004     0          
         Persistence Time: 2.39e+003 hr
    
    
    
    
                        

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