ChemSpider 2D Image | Violanthrone | C34H16O2

Violanthrone

  • Molecular FormulaC34H16O2
  • Average mass456.490 Da
  • Monoisotopic mass456.115021 Da
  • ChemSpider ID8015

More details:






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

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

C.I. 59800 [DBID]
NSC 2212 [DBID]
NSC2212 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.926
Molar Refractivity: 145.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.13
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1275804.00
ACD/LogD (pH 7.4): 8.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1275804.00
Polar Surface Area: 34 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 306.9±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) =  9.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-020  (Modified Grain method)
    MP  (exp database):  490-495 deg C
    Subcooled liquid VP: 2E-014 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):  1.395e-006
       log Kow used: 9.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.565e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.22  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1134
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4424  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2790
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4746
 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):  2.67E-012 Pa (2E-014 mm Hg)
  Log Koa (Koawin est  ): 21.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+006 
       Octanol/air (Koa) model:  7.78E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0193 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.549E+007
      Log Koc:  7.550 

 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 = 0.923 (BCF = 8.367)
       log Kow used: 9.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.773E+010  hours   (4.072E+009 days)
    Half-Life from Model Lake : 1.066E+012  hours   (4.442E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0235          8.55         1000       
   Water     0.699           4.32e+003    1000       
   Soil      43.4            8.64e+003    1000       
   Sediment  55.9            3.89e+004    0          
     Persistence Time: 1.17e+004 hr




                    

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