ChemSpider 2D Image | p-Benzoquinone imine | C6H5NO

p-Benzoquinone imine

  • Molecular FormulaC6H5NO
  • Average mass107.110 Da
  • Monoisotopic mass107.037117 Da
  • ChemSpider ID133148

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

1,4-benzoquinone imine
2,5-Cyclohexadien-1-one, 4-imino- [ACD/Index Name]
4-Imino-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-Imino-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-Imino-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
Benzoquinone mono-imine
p-Benzoquinone imine
p-benzoquinone monoimine
1,4-Benzoquinoneimine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1851461 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.9±25.4 °C
Index of Refraction: 1.558
Molar Refractivity: 30.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.62
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.13
Polar Surface Area: 41 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 94.3±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0881  (Modified Grain method)
    Subcooled liquid VP: 0.103 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):  1e+006
       log Kow used: -3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  757.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -4.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.7378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.5941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1501
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  3.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  2.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5600 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.689 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): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.54
      Log Koc:  1.390 

 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: -3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1799  hours   (74.96 days)
    Half-Life from Model Lake : 1.971E+004  hours   (821.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            9.94         1000       
   Water     46              360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 363 hr




                    

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