ChemSpider 2D Image | 2-Phenyl-1,4-naphthoquinone | C16H10O2

2-Phenyl-1,4-naphthoquinone

  • Molecular FormulaC16H10O2
  • Average mass234.249 Da
  • Monoisotopic mass234.068085 Da
  • ChemSpider ID261870

More details:

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

1,4-Naphthalenedione, 2-phenyl- [ACD/Index Name]
1,4-Naphthoquinone, 2-phenyl-
2-Phenyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Phenyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-Phényl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2348-77-8 [RN]
2-PHENYLNAPHTHALENE-1,4-DIONE
2-Phenylnaphthoquinone
Anti-infective agent 1

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

NSC167124 [DBID]
ZINC00290868 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 155.0±25.7 °C
Index of Refraction: 1.650
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.71
ACD/KOC (pH 5.5): 1407.45
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.71
ACD/KOC (pH 7.4): 1407.45
Polar Surface Area: 34 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 184.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  34.32
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.613E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7778
   Biowin2 (Non-Linear Model)     :   0.6400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3309
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6619
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2276 E-12 cm3/molecule-sec
      Half-Life =     0.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.703 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): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  619
      Log Koc:  2.792 

 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 = 1.097 (BCF = 12.51)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+007  hours   (4.233E+005 days)
    Half-Life from Model Lake : 1.108E+008  hours   (4.618E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000697        7.82         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.705           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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