ChemSpider 2D Image | 3,4-Dichloro-N'-[(E)-3-cyclohexen-1-ylmethylene]benzohydrazide | C14H14Cl2N2O

3,4-Dichloro-N'-[(E)-3-cyclohexen-1-ylmethylene]benzohydrazide

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID7905419

  • Double-bond stereo - Double-bond stereo

More details:

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

3,4-Dichlor-N'-[(E)-3-cyclohexen-1-ylmethylen]benzohydrazid [German] [ACD/IUPAC Name]
3,4-Dichloro-N'-[(E)-3-cyclohexen-1-ylmethylene]benzohydrazide [ACD/IUPAC Name]
3,4-Dichloro-N'-[(E)-3-cyclohexén-1-ylméthylène]benzohydrazide [French] [ACD/IUPAC Name]
3,4-Dichloro-N'-[(E)-cyclohex-3-en-1-ylmethylene]benzohydrazide
Benzoic acid, 3,4-dichloro-, 2-[(1E)-3-cyclohexen-1-ylmethylene]hydrazide [ACD/Index Name]
3,4-Dichloro-benzoic acid cyclohex-3-enylmethylene-hydrazide
3,4-dichloro-N'-[(E)-cyclohex-3-en-1-ylmethylidene]benzohydrazide
3,4-dichloro-N-[(E)-cyclohex-3-en-1-ylmethylideneamino]benzamide
MFCD01192009
N-((1E)-2-cyclohex-3-enyl-1-azavinyl)(3,4-dichlorophenyl)carboxamide

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: 1.607
Molar Refractivity: 78.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 668.08
ACD/KOC (pH 5.5): 3661.08
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 668.02
ACD/KOC (pH 7.4): 3660.79
Polar Surface Area: 41 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 226.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  0.8203
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2412
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1292  (months      )
   Biowin4 (Primary Survey Model) :   3.0883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8882
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.0708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9720 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.979E+004
      Log Koc:  4.296 

 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 = 3.079 (BCF = 1200)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+005  hours   (6095 days)
    Half-Life from Model Lake : 1.596E+006  hours   (6.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0156          0.992        1000       
   Water     8.65            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  21.7            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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