ChemSpider 2D Image | N'~1~,N'~6~-Bis[(1E)-1-(2,4-dimethylphenyl)ethylidene]hexanedihydrazide | C26H34N4O2

N'1,N'6-Bis[(1E)-1-(2,4-dimethylphenyl)ethylidene]hexanedihydrazide

  • Molecular FormulaC26H34N4O2
  • Average mass434.574 Da
  • Monoisotopic mass434.268188 Da
  • ChemSpider ID7921592

  • Double-bond stereo - Double-bond stereo

More details:

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

Hexanedioic acid, bis[2-[(1E)-1-(2,4-dimethylphenyl)ethylidene]hydrazide] [ACD/Index Name]
N'1,N'6-Bis[(1E)-1-(2,4-dimethylphenyl)ethyliden]hexandihydrazid [German] [ACD/IUPAC Name]
N'1,N'6-Bis[(1E)-1-(2,4-dimethylphenyl)ethylidene]hexanedihydrazide [ACD/IUPAC Name]
N'1,N'6-Bis[(1E)-1-(2,4-diméthylphényl)éthylidène]hexanedihydrazide [French] [ACD/IUPAC Name]
MFCD00338188
N,N'-bis[(E)-1-(2,4-dimethylphenyl)ethylideneamino]hexanediamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.561
    Molar Refractivity: 130.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2435.67
    ACD/KOC (pH 5.5): 9241.08
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2435.96
    ACD/KOC (pH 7.4): 9242.17
    Polar Surface Area: 83 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 37.4±7.0 dyne/cm
    Molar Volume: 402.0±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-015  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.002347
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -10.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.2986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9394  (months      )
   Biowin4 (Primary Survey Model) :   2.9466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1671
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2788
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  6.35E+004 
   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 =  54.4464 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.357 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    :  1.164E+007
      Log Koc:  7.066 

 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 = 4.619 (BCF = 4.164e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+009  hours   (6.622E+007 days)
    Half-Life from Model Lake : 1.734E+010  hours   (7.224E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0361          4.71         1000       
   Water     1.55            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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