ChemSpider 2D Image | 2-[(3-Chloro-2-methylphenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexanedione | C15H17ClN2O2

2-[(3-Chloro-2-methylphenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID605532

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

1,2,3-Cyclohexanetrione, 5,5-dimethyl-, 2-[2-(3-chloro-2-methylphenyl)hydrazone] [ACD/Index Name]
2-[(3-Chlor-2-methylphenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(3-Chloro-2-methylphenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(3-Chloro-2-méthylphényl)hydrazono]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(3-Chloro-2-methylphenyl)hydrazono]-5,5-dimethylcyclohexane-1,3-dione
1,2,3-cyclohexanetrione, 5,5-dimethyl-, 2-[(3-chloro-2-methylphenyl)hydrazone]
2-(2-(3-chloro-2-methylphenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione
2-[(3-chloro-2-methylphenyl)hydrazinylidene]-5,5-dimethylcyclohexane-1,3-dione
2-[(3-Chloro-2-methyl-phenyl)-hydrazono]-5,5-dimethyl-cyclohexane-1,3-dione
2-[2-(3-chloro-2-methylphenyl)hydrazinylidene]-5,5-dimethylcyclohexane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00068716 [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: 399.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.2±30.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 79.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 137.22
    ACD/KOC (pH 5.5): 967.13
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 6.05
    ACD/KOC (pH 7.4): 42.66
    Polar Surface Area: 59 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 233.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  105.9
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.730E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3101
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   2.9936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2568
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7414
 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):  0.000612 Pa (4.59E-006 mm Hg)
  Log Koa (Koawin est  ): 11.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0049 
       Octanol/air (Koa) model:  0.0457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9796 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.5
      Log Koc:  2.296 

 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 = 1.199 (BCF = 15.81)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+007  hours   (1.076E+006 days)
    Half-Life from Model Lake : 2.817E+008  hours   (1.174E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000275        6.59         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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