ChemSpider 2D Image | 3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]benzohydrazide | C15H17ClN2O2

3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]benzohydrazide

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID4656594

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexyliden]benzohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]benzohydrazide [ACD/IUPAC Name]
3-Chloro-N'-[(1Z)-3,3-diméthyl-5-oxocyclohexylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 2-[(1Z)-3,3-dimethyl-5-oxocyclohexylidene]hydrazide [ACD/Index Name]
3-Chloro-benzoic acid (3,3-dimethyl-5-oxo-cyclohexylidene)-hydrazide
3-chloro-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]benzamide
benzoic acid, 3-chloro-, (3,3-dimethyl-5-oxocyclohexylidene)hydrazide
MFCD01119817

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

ZINC04473042 [DBID]

    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: 1.592
    Molar Refractivity: 79.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 33.06
    ACD/KOC (pH 5.5): 425.68
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.05
    ACD/KOC (pH 7.4): 425.66
    Polar Surface Area: 59 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 234.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-009  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  12.59
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.423E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2486
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1110  (months      )
   Biowin4 (Primary Survey Model) :   3.0843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1256
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1932
 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):  5.71E-005 Pa (4.28E-007 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.655 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5490 E-12 cm3/molecule-sec
      Half-Life =     1.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1412
      Log Koc:  3.150 

 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 = 2.033 (BCF = 107.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+008  hours   (7.773E+006 days)
    Half-Life from Model Lake : 2.035E+009  hours   (8.48E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       9.36e-005       26.9         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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