ChemSpider 2D Image | 2,4-Dichloro-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]benzohydrazide | C17H22Cl2N2O

2,4-Dichloro-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]benzohydrazide

  • Molecular FormulaC17H22Cl2N2O
  • Average mass341.275 Da
  • Monoisotopic mass340.110931 Da
  • ChemSpider ID3623871

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dichlor-N'-[4-(2-methyl-2-propanyl)cyclohexyliden]benzohydrazid [German] [ACD/IUPAC Name]
2,4-Dichloro-N'-[4-(2-methyl-2-propanyl)cyclohexylidene]benzohydrazide [ACD/IUPAC Name]
2,4-Dichloro-N'-[4-(2-méthyl-2-propanyl)cyclohexylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazide [ACD/Index Name]
(2,4-dichlorophenyl)-N-{[4-(tert-butyl)cyclohexylidene]azamethyl}carboxamide
2,4-Dichloro-benzoic acid (4-tert-butyl-cyclohexylidene)-hydrazide
MFCD01329240
N'-(4-tert-butylcyclohexylidene)-2,4-dichlorobenzohydrazide

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: 1.577
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2494.70
ACD/KOC (pH 5.5): 9400.67
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2494.97
ACD/KOC (pH 7.4): 9401.68
Polar Surface Area: 41 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 277.3±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-009  (Modified Grain method)
    Subcooled liquid VP: 3.47E-007 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):  0.02314
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0363
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8197  (months      )
   Biowin4 (Primary Survey Model) :   2.8712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1060
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2683
 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):  4.63E-005 Pa (3.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0648 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1437 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.658E+004
      Log Koc:  4.884 

 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 = 4.241 (BCF = 1.743e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.878E+004  hours   (2449 days)
    Half-Life from Model Lake : 6.414E+005  hours   (2.673E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0612          15.9         1000       
   Water     1.84            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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