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ChemSpider 2D Image | 1,4-Biphenylenedione | C12H6O2

1,4-Biphenylenedione

  • Molecular FormulaC12H6O2
  • Average mass182.175 Da
  • Monoisotopic mass182.036774 Da
  • ChemSpider ID8854335

More details:






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

1,4-Biphenylendion [German] [ACD/IUPAC Name]
1,4-Biphenylenedione [ACD/Index Name] [ACD/IUPAC Name]
1,4-Biphénylènedione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 407.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 152.6±25.7 °C
Index of Refraction: 1.688
Molar Refractivity: 50.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.00
ACD/KOC (pH 5.5): 307.67
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.00
ACD/KOC (pH 7.4): 307.67
Polar Surface Area: 34 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 131.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000336 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):  67.52
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.3812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4509
   Biowin6 (MITI Non-Linear Model):   0.3707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4765
 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):  0.0448 Pa (0.000336 mm Hg)
  Log Koa (Koawin est  ): 12.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-005 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00533 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4545 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.354 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.374998 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.084 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.6
      Log Koc:  1.737 

 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 = 1.915 (BCF = 82.31)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.119E+007  hours   (2.966E+006 days)
    Half-Life from Model Lake : 7.767E+008  hours   (3.236E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000194        1.01         1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.59            3.24e+003    0          
     Persistence Time: 782 hr




                    

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