ChemSpider 2D Image | 2,7-Dibromo-9,10-phenanthrenedione | C14H6Br2O2

2,7-Dibromo-9,10-phenanthrenedione

  • Molecular FormulaC14H6Br2O2
  • Average mass366.004 Da
  • Monoisotopic mass363.873444 Da
  • ChemSpider ID233631

More details:

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

2,7-Dibrom-9,10-phenanthrendion [German] [ACD/IUPAC Name]
2,7-Dibromo-9,10-phenanthrenedione [ACD/IUPAC Name]
2,7-Dibromo-9,10-phénanthrènedione [French] [ACD/IUPAC Name]
2,7-dibromophenanthrene-9,10-dione
2,7-dibromo-phenanthrene-9,10-dione
84405-44-7 [RN]
9,10-Phenanthrenedione, 2,7-dibromo- [ACD/Index Name]
MFCD03931078 [MDL number]
(R)-1-aminopropane-1,3-diol
(R)-1-Amino-propane-1,3-diol
More...

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

CCRIS 4693 [DBID]
NSC102364 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 503.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 179.1±14.7 °C
    Index of Refraction: 1.701
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1476.59
    ACD/KOC (pH 5.5): 6458.85
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1476.59
    ACD/KOC (pH 7.4): 6458.85
    Polar Surface Area: 34 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 191.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.17E-007 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):  0.01064
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.052E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -7.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3526
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1183  (months      )
   Biowin4 (Primary Survey Model) :   3.0127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0061
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.000122 Pa (9.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  3.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3042 E-12 cm3/molecule-sec
      Half-Life =     8.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.9
      Log Koc:  2.783 

 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 = 3.409 (BCF = 2567)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+006  hours   (1.09E+005 days)
    Half-Life from Model Lake : 2.855E+007  hours   (1.19E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00318         197          1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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