ChemSpider 2D Image | 3,6-Dibromo-9,10-phenanthrenedione | C14H6Br2O2

3,6-Dibromo-9,10-phenanthrenedione

  • Molecular FormulaC14H6Br2O2
  • Average mass366.004 Da
  • Monoisotopic mass363.873444 Da
  • ChemSpider ID226792

More details:

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

3,6-Dibrom-9,10-phenanthrendion [German] [ACD/IUPAC Name]
3,6-Dibromo-9,10-phenanthrenedione [ACD/IUPAC Name]
3,6-Dibromo-9,10-phénanthrènedione [French] [ACD/IUPAC Name]
3,6-dibromophenanthrene-9,10-dione
3,6-Dibromo-phenanthrene-9,10-dione
53348-05-3 [RN]
9,10-Phenanthrenedione, 3,6-dibromo- [ACD/Index Name]
[53348-05-3] [RN]
1-(Toluene-4-sulfonyl)-1H-pyrrole-3-carboxylic acid;N-Tosyl-3-pyrrolecarboxylic Acid
1-tosyl-1H-pyrrole-3-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NCIOpen2_009470 [DBID]
NSC87364 [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: 501.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 177.5±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-006 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):  0.6007
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2276 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -7.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4168
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6883
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5597 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.213400 E-17 cm3/molecule-sec
      Half-Life =     0.518 Days (at 7E11 mol/cm3)
      Half-Life =     12.426 Hrs
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.2
      Log Koc:  2.566 

 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 = 2.831 (BCF = 677.7)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+006  hours   (1.761E+005 days)
    Half-Life from Model Lake : 4.611E+007  hours   (1.921E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0028          3.01         1000       
   Water     9.88            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.09            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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