ChemSpider 2D Image | 1,4-Benzoquinone-DNPH | C12H8N4O5

1,4-Benzoquinone-DNPH

  • Molecular FormulaC12H8N4O5
  • Average mass288.216 Da
  • Monoisotopic mass288.049469 Da
  • ChemSpider ID4512770

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

1,4-Benzoquinone-DNPH
16081-15-5 [RN]
2,5-Cyclohexadiene-1,4-dione, mono((2,4-dinitrophenyl)hydrazone)
2,5-Cyclohexadiene-1,4-dione, mono[2-(2,4-dinitrophenyl)hydrazone] [ACD/Index Name]
4-[(2,4-Dinitrophenyl)hydrazono]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(2,4-Dinitrophenyl)hydrazono]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(2,4-Dinitrophényl)hydrazono]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
1,4-Benzoquinone, mono-dnph
1,4-Benzoquinone-2,4-dinitrophenylhydrazine (mono)
1,4-BENZOQUINONE-DNPH (MONO)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC77054 [DBID]
ZINC04997297 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 463.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 234.0±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.72
ACD/KOC (pH 5.5): 502.85
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.68
ACD/KOC (pH 7.4): 502.39
Polar Surface Area: 133 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 72.9±7.0 dyne/cm
Molar Volume: 186.2±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 8.55E-014 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):  9505
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.528E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -21.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3116
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1780
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7880
 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):  1.14E-011 Pa (8.55E-014 mm Hg)
  Log Koa (Koawin est  ): 21.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+005 
       Octanol/air (Koa) model:  1.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6998 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.416 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1853
      Log Koc:  3.268 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.972E+020  hours   (1.238E+019 days)
    Half-Life from Model Lake : 3.242E+021  hours   (1.351E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.79e-010       9.52         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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