ChemSpider 2D Image | 4-(2,4-Dichlorophenoxy)-N'-[(1E)-2-methylcyclohexylidene]butanehydrazide | C17H22Cl2N2O2

4-(2,4-Dichlorophenoxy)-N'-[(1E)-2-methylcyclohexylidene]butanehydrazide

  • Molecular FormulaC17H22Cl2N2O2
  • Average mass357.275 Da
  • Monoisotopic mass356.105835 Da
  • ChemSpider ID7939768

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(2,4-Dichlorophenoxy)-N'-[(1E)-2-methylcyclohexylidene]butanehydrazide [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-N'-[(1E)-2-méthylcyclohexylidène]butanehydrazide [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenoxy)-N'-[(1E)-2-methylcyclohexyliden]butanhydrazid [German] [ACD/IUPAC Name]
Butanoic acid, 4-(2,4-dichlorophenoxy)-, 2-[(1E)-2-methylcyclohexylidene]hydrazide [ACD/Index Name]
4-(2,4-Dichloro-phenoxy)-butyric acid (2-methyl-cyclohexylidene)-hydrazide
4-(2,4-dichlorophenoxy)-N-[(2-methylcyclohexylidene)azamethyl]butanamide
4-(2,4-dichlorophenoxy)-N-[(E)-(2-methylcyclohexylidene)amino]butanamide
MFCD01359248

    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: 1.579
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1350.83
    ACD/KOC (pH 5.5): 6058.08
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1352.44
    ACD/KOC (pH 7.4): 6065.29
    Polar Surface Area: 51 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 280.2±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.89E-008 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):  0.03365
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3445
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9383  (months      )
   Biowin4 (Primary Survey Model) :   3.0787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1215
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5189
 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):  1.19E-005 Pa (8.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7062 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+005
      Log Koc:  5.049 

 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 = 4.007 (BCF = 1.017e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.664E+006  hours   (1.527E+005 days)
    Half-Life from Model Lake : 3.998E+007  hours   (1.666E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00925         6.99         1000       
   Water     2.22            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.6            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

    Click to predict properties on the Chemicalize site


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