ChemSpider 2D Image | N'-[(2Z)-Bicyclo[2.2.1]hept-2-ylidene]-2,4-dichlorobenzohydrazide | C14H14Cl2N2O

N'-[(2Z)-Bicyclo[2.2.1]hept-2-ylidene]-2,4-dichlorobenzohydrazide

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID4499261

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2,4-dichloro-, 2-[(2Z)-bicyclo[2.2.1]hept-2-ylidene]hydrazide [ACD/Index Name]
N'-[(2Z)-Bicyclo[2.2.1]hept-2-yliden]-2,4-dichlorbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(2Z)-Bicyclo[2.2.1]hept-2-ylidene]-2,4-dichlorobenzohydrazide [ACD/IUPAC Name]
N'-[(2Z)-Bicyclo[2.2.1]hept-2-ylidène]-2,4-dichlorobenzohydrazide [French] [ACD/IUPAC Name]
2,4-Dichloro-benzoic acid bicyclo[2.2.1]hept-2-ylidene-hydrazide
N-(bicyclo[2.2.1]hept-2-ylideneazamethyl)(2,4-dichlorophenyl)carboxamide
N'-bicyclo[2.2.1]hept-2-ylidene-2,4-dichlorobenzohydrazide

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

BIM-0028029.P001 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 293.57
ACD/KOC (pH 5.5): 2032.14
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 293.64
ACD/KOC (pH 7.4): 2032.63
Polar Surface Area: 41 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 197.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  1.736
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.186E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -6.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.379
      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)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6559
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.0587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6288 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.899E+004
      Log Koc:  4.279 

 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 = 2.786 (BCF = 610.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.917E+005  hours   (1.215E+004 days)
    Half-Life from Model Lake : 3.182E+006  hours   (1.326E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.025           20.3         1000       
   Water     7.86            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.32            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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