ChemSpider 2D Image | N'~1~,N'~4~-Dicyclohexylideneterephthalohydrazide | C20H26N4O2

N'1,N'4-Dicyclohexylideneterephthalohydrazide

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID1153084

More details:






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

1,4-Benzenedicarboxylic acid, bis(2-cyclohexylidenehydrazide) [ACD/Index Name]
N'1,N'4-Dicyclohexylidènetéréphtalohydrazide [French] [ACD/IUPAC Name]
N'1,N'4-Dicyclohexylideneterephthalohydrazide [ACD/IUPAC Name]
N'1,N'4-Dicyclohexylidenterephthalohydrazid [German] [ACD/IUPAC Name]
1-N,4-N-bis(cyclohexylideneamino)benzene-1,4-dicarboxamide
MFCD00779662
N-(cyclohexylideneazamethyl){4-[N-(cyclohexylideneazamethyl)carbamoyl]phenyl}carboxamide
N'1,N'4-dicyclohexylidenebenzene-1,4-dicarbohydrazide

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

CBDivE_014986 [DBID]
ZINC01229878 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.98
    ACD/KOC (pH 5.5): 843.72
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.03
    ACD/KOC (pH 7.4): 844.15
    Polar Surface Area: 83 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 282.3±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) =  6.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  588.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.88E-013  (Modified Grain method)
        Subcooled liquid VP: 1.51E-010 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):  0.03107
           log Kow used: 6.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.4253 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.41E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.325E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.17  (KowWin est)
      Log Kaw used:  -8.856  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5788
       Biowin2 (Non-Linear Model)     :   0.1166
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4159  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1122
       Biowin6 (MITI Non-Linear Model):   0.0077
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7458
     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):  2.01E-008 Pa (1.51E-010 mm Hg)
      Log Koa (Koawin est  ): 15.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  149 
           Octanol/air (Koa) model:  261 
       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 =  25.8797 E-12 cm3/molecule-sec
          Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.960 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    :  9.705E+004
          Log Koc:  4.987 
    
     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 = 4.054 (BCF = 1.133e+004)
           log Kow used: 6.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.233E+007  hours   (1.347E+006 days)
        Half-Life from Model Lake : 3.526E+008  hours   (1.469E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.76  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.99  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       0.098           9.92         1000       
       Water     3.2             900          1000       
       Soil      38.3            1.8e+003     1000       
       Sediment  58.4            8.1e+003     0          
         Persistence Time: 2.91e+003 hr
    
    
    
    
                        

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