ChemSpider 2D Image | Dibromoanthanthrone | C22H8Br2O2

Dibromoanthanthrone

  • Molecular FormulaC22H8Br2O2
  • Average mass464.106 Da
  • Monoisotopic mass461.889099 Da
  • ChemSpider ID70462

More details:

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

224-481-3 [EINECS]
4,10-Dibromnaphtho[7,8,1,2,3-nopqr]tetraphen-6,12-dion [German] [ACD/IUPAC Name]
4,10-Dibromoanthanthrone
4,10-Dibromonaphtho[7,8,1,2,3-nopqr]tetraphene-6,12-dione [ACD/IUPAC Name]
4,10-Dibromonaphto[7,8,1,2,3-nopqr]tétraphène-6,12-dione [French] [ACD/IUPAC Name]
4378-61-4 [RN]
Dibenzo[def,mno]chrysene-6,12-dione, 4,10-dibromo- [ACD/Index Name]
Dibromoanthanthrone [Wiki]
MFCD00059495
PIGMENT RED 168
More...

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

BRN 1892567 [DBID]
C.I. 59300 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 689.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 229.6±18.1 °C
    Index of Refraction: 1.882
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.86
    ACD/LogD (pH 5.5): 6.75
    ACD/BCF (pH 5.5): 79948.63
    ACD/KOC (pH 5.5): 112463.62
    ACD/LogD (pH 7.4): 6.75
    ACD/BCF (pH 7.4): 79948.63
    ACD/KOC (pH 7.4): 112463.62
    Polar Surface Area: 34 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 84.3±3.0 dyne/cm
    Molar Volume: 235.5±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-013  (Modified Grain method)
    Subcooled liquid VP: 2.04E-010 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):  7.606e-005
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.063e-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 :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3196
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8566  (months      )
   Biowin4 (Primary Survey Model) :   2.8267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0338
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7111
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 17.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  4.82E+004 
   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 =   7.0919 E-12 cm3/molecule-sec
      Half-Life =     1.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.098 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    :  6.524E+004
      Log Koc:  4.815 

 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 = 3.786 (BCF = 6110)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.508E+008  hours   (3.128E+007 days)
    Half-Life from Model Lake :  8.19E+009  hours   (3.413E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0218          36.2         1000       
   Water     1.28            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 5.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement