ChemSpider 2D Image | N'~1~,N'~5~-Bis[(E)-3-cyclohexen-1-ylmethylene]pentanedihydrazide | C19H28N4O2

N'1,N'5-Bis[(E)-3-cyclohexen-1-ylmethylene]pentanedihydrazide

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID7889419

  • Double-bond stereo - Double-bond stereo

More details:

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

N'1,N'5-Bis[(E)-3-cyclohexen-1-ylmethylen]pentandihydrazid [German] [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-3-cyclohexen-1-ylmethylene]pentanedihydrazide [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-3-cyclohexén-1-ylméthylène]pentanedihydrazide [French] [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-cyclohex-3-en-1-ylmethylene]pentanedihydrazide
Pentanedioic acid, bis[2-[(1E)-3-cyclohexen-1-ylmethylene]hydrazide] [ACD/Index Name]
444938-20-9 [RN]
GLFGNHUMMQQQNN-OZNQKUEASA-N
MFCD02371336
N,N'-bis[(E)-cyclohex-3-en-1-ylmethylideneamino]pentanediamide
N'1,N'5-bis[(1E)-cyclohex-3-en-1-ylmethylene]pentanedihydrazide
More...

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

AK-968/40641095 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.586
    Molar Refractivity: 98.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.48
    ACD/KOC (pH 5.5): 929.88
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.50
    ACD/KOC (pH 7.4): 930.08
    Polar Surface Area: 83 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 294.8±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  5.778
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.1321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0977
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3529
 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):  9.39E-008 Pa (7.04E-010 mm Hg)
  Log Koa (Koawin est  ): 11.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5798 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.219E+005
      Log Koc:  5.508 

 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 = 2.062 (BCF = 115.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.102E+006  hours   (2.959E+005 days)
    Half-Life from Model Lake : 7.748E+007  hours   (3.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0212          0.492        1000       
   Water     17.7            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement