ChemSpider 2D Image | 2,3,5-Triphenyl-1,4-benzoquinone | C24H16O2

2,3,5-Triphenyl-1,4-benzoquinone

  • Molecular FormulaC24H16O2
  • Average mass336.383 Da
  • Monoisotopic mass336.115021 Da
  • ChemSpider ID265031

More details:

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

2,3,5-Triphenyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3,5-Triphenyl-1,4-benzoquinone [ACD/IUPAC Name]
2,3,5-Triphényl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,3,5-triphenyl- [ACD/Index Name]
2,3,5-triphenylcyclohexa-2,5-diene-1,4-dione
2,5-CYCLOHEXADIENE-1,4-DIONE,2,3,5-TRIPHENYL-
22954-61-6 [RN]
triphenyl-quinone

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

NSC174002 [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: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 202.6±27.1 °C
Index of Refraction: 1.659
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12064.61
ACD/KOC (pH 5.5): 29049.30
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 12064.61
ACD/KOC (pH 7.4): 29049.30
Polar Surface Area: 34 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 272.6±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.1392
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9853
   Biowin2 (Non-Linear Model)     :   0.9384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  4E-006 Pa (3E-008 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  1.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6197 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.333 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.119E+004
      Log Koc:  4.910 

 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 = 3.565 (BCF = 3672)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.852E+009  hours   (4.105E+008 days)
    Half-Life from Model Lake : 1.075E+011  hours   (4.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       2.24e-005       0.903        1000       
   Water     5.24            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 2.8e+003 hr

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