ChemSpider 2D Image | 6-(Benzyloxy)-5,12-tetracenedione | C25H16O3

6-(Benzyloxy)-5,12-tetracenedione

  • Molecular FormulaC25H16O3
  • Average mass364.393 Da
  • Monoisotopic mass364.109955 Da
  • ChemSpider ID3192304

More details:

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

5,12-Naphthacenedione, 6-(phenylmethoxy)- [ACD/Index Name]
6-(Benzyloxy)-5,12-tetracendion [German] [ACD/IUPAC Name]
6-(Benzyloxy)-5,12-tetracenedione [ACD/IUPAC Name]
6-(Benzyloxy)-5,12-tétracènedione [French] [ACD/IUPAC Name]
313497-81-3 [RN]
6-(benzyloxy)-5,12-naphthacenedione
6-phenylmethoxytetracene-5,12-dione
AC1N10Y2
AGN-PC-0L340Z
MCULE-7124657353
More...

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

AH-034/32859045 [DBID]
ZINC03896315 [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: 600.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 263.6±28.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.24
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9207.80
    ACD/KOC (pH 5.5): 23940.45
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9207.80
    ACD/KOC (pH 7.4): 23940.45
    Polar Surface Area: 43 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 277.9±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-009 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):  0.00161
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2335e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8477
   Biowin2 (Non-Linear Model)     :   0.7262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1181
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8949
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  8.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9261 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.154E+004
      Log Koc:  4.789 

 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 = 3.318 (BCF = 2080)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.552E+008  hours   (3.147E+007 days)
    Half-Life from Model Lake : 8.238E+009  hours   (3.433E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.00314         6.95         1000       
   Water     2.51            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  53.1            8.1e+003     0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


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