ChemSpider 2D Image | MFCD00055734 | C14H8Br2O4

MFCD00055734

  • Molecular FormulaC14H8Br2O4
  • Average mass400.019 Da
  • Monoisotopic mass397.878906 Da
  • ChemSpider ID10212

More details:

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

1,2-Bis(5-brom-2-hydroxyphenyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Bis(5-bromo-2-hydroxyphenyl)-1,2-ethanedione [ACD/IUPAC Name]
1,2-Bis(5-bromo-2-hydroxyphényl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione
1,2-Ethanedione, 1,2-bis(5-bromo-2-hydroxyphenyl)- [ACD/Index Name]
208-351-3 [EINECS]
523-88-6 [RN]
Dibromosalicil
Dibromsalicil
MFCD00055734
More...

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

Z2V3FF4B7F [DBID]
AIDS018006 [DBID]
AIDS-018006 [DBID]
BRN 3384611 [DBID]
NSC 13235 [DBID]
NSC13235 [DBID]
UNII:Z2V3FF4B7F [DBID]
UNII-Z2V3FF4B7F [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: 546.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 284.3±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 3429.91
ACD/KOC (pH 5.5): 8142.86
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 9.37
Polar Surface Area: 75 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 209.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-011  (Modified Grain method)
    MP  (exp database):  212.5 deg C
    Subcooled liquid VP: 4.28E-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):  0.1003
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -9.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1559  (months      )
   Biowin4 (Primary Survey Model) :   3.0430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  5.71E-007 Pa (4.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26 
       Octanol/air (Koa) model:  242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6953 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1659
      Log Koc:  3.220 

 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 = 3.467 (BCF = 2928)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.55E+007  hours   (2.312E+006 days)
    Half-Life from Model Lake : 6.054E+008  hours   (2.523E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.018           14.5         1000       
   Water     2.65            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

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