ChemSpider 2D Image | 2-[(2-Methoxy-5-nitrophenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexanedione | C15H17N3O5

2-[(2-Methoxy-5-nitrophenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC15H17N3O5
  • Average mass319.313 Da
  • Monoisotopic mass319.116821 Da
  • ChemSpider ID2765955

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

1,2,3-Cyclohexanetrione, 5,5-dimethyl-, 2-[2-(2-methoxy-5-nitrophenyl)hydrazone] [ACD/Index Name]
2-[(2-Methoxy-5-nitrophenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(2-Methoxy-5-nitrophenyl)hydrazono]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(2-Méthoxy-5-nitrophényl)hydrazono]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(2-Methoxy-5-nitrophenyl)hydrazono]-5,5-dimethylcyclohexane-1,3-dione
1,2,3-cyclohexanetrione, 5,5-dimethyl-, 2-[(2-methoxy-5-nitrophenyl)hydrazone]
2-[(2-methoxy-5-nitrophenyl)hydrazinylidene]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-Methoxy-5-nitro-phenyl)-hydrazono]-5,5-dimethyl-cyclohexane-1,3-dione
2-[2-(2-methoxy-5-nitrophenyl)hydrazinylidene]-5,5-dimethylcyclohexane-1,3-dione
2-{[(2-methoxy-5-nitrophenyl)amino]azamethylene}-5,5-dimethylcyclohexane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40487136 [DBID]
ZINC04656916 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 469.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.6±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 81.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 3.18
    ACD/KOC (pH 5.5): 39.60
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.11
    Polar Surface Area: 114 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 235.7±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  383.5
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1845.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.237E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2521
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   3.1579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1382
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0830
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2905 E-12 cm3/molecule-sec
      Half-Life =     1.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.56
      Log Koc:  1.782 

 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 = 0.203 (BCF = 1.597)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.425E+010  hours   (3.927E+009 days)
    Half-Life from Model Lake : 1.028E+012  hours   (4.284E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.7e-007        35.2         1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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