ChemSpider 2D Image | 2-Acetamido-4-benzoquinone | C8H7NO3

2-Acetamido-4-benzoquinone

  • Molecular FormulaC8H7NO3
  • Average mass165.146 Da
  • Monoisotopic mass165.042587 Da
  • ChemSpider ID9107025

More details:

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

2-Acetamido-4-benzoquinone
Acetamide, N-(3,6-dioxo-1,4-cyclohexadien-1-yl)- [ACD/Index Name]
N-(3,6-Dioxo-1,4-cyclohexadien-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(3,6-Dioxo-1,4-cyclohexadien-1-yl)acetamide [ACD/IUPAC Name]
N-(3,6-Dioxo-1,4-cyclohexadién-1-yl)acétamide [French] [ACD/IUPAC Name]
2-acetamido-1,4-benzoquinone
2-acetylamino-1,4-benzoquinone
4053-51-4 [RN]
6-acetamido quinone
93525-28-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 377.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.7±28.0 °C
    Index of Refraction: 1.548
    Molar Refractivity: 40.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.23
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.24
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.23
    Polar Surface Area: 63 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 128.0±5.0 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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-005 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):  1.614e+005
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3268e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.049E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -12.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6019
   Biowin6 (MITI Non-Linear Model):   0.6025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8157
 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):  0.00676 Pa (5.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2452 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.010 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): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+010  hours   (1.844E+009 days)
    Half-Life from Model Lake : 4.828E+011  hours   (2.012E+010 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       2.42e-007       14.7         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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