ChemSpider 2D Image | 2-(4-Biphenylyl)-1,4-naphthoquinone | C22H14O2

2-(4-Biphenylyl)-1,4-naphthoquinone

  • Molecular FormulaC22H14O2
  • Average mass310.345 Da
  • Monoisotopic mass310.099365 Da
  • ChemSpider ID1151237

More details:

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

1,4-Naphthalenedione, 2-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
2-(4-Biphenylyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-(4-Biphénylyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-(4-biphenylyl)naphthoquinone
2-{[1,1'-biphenyl]-4-yl}-1,4-dihydronaphthalene-1,4-dione
70557-82-3 [RN]

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

ZINC01226312 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 188.4±27.1 °C
Index of Refraction: 1.657
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1972.24
ACD/KOC (pH 5.5): 7945.63
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1972.24
ACD/KOC (pH 7.4): 7945.63
Polar Surface Area: 34 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 250.0±3.0 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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.61E-008 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):  0.3956
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.350E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -9.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.3763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0436
 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):  7.48E-006 Pa (5.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9664 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.338E+004
      Log Koc:  4.369 

 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 = 2.455 (BCF = 285.3)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+008  hours   (6.348E+006 days)
    Half-Life from Model Lake : 1.662E+009  hours   (6.925E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.00085         6.83         1000       
   Water     7.17            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

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