ChemSpider 2D Image | o-bromanil | C6Br4O2

o-bromanil

  • Molecular FormulaC6Br4O2
  • Average mass423.679 Da
  • Monoisotopic mass419.663147 Da
  • ChemSpider ID68047

More details:

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

219-426-5 [EINECS]
2435-54-3 [RN]
3,4,5,6-Tetrabrom-1,2-benzochinon [German] [ACD/IUPAC Name]
3,4,5,6-TETRABROMO-(1,2)BENZOQUINONE
3,4,5,6-Tetrabromo-1,2-benzoquinone [ACD/IUPAC Name]
3,4,5,6-Tétrabromo-1,2-benzoquinone [French] [ACD/IUPAC Name]
3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrabromo- [ACD/Index Name]
Isobromanil
MFCD00001645
o-bromanil
More...

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

NSC9002 [DBID]
ZINC01648358 [DBID]

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

Density: 3.1±0.1 g/cm3
Boiling Point: 197.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 37.7±13.9 °C
Index of Refraction: 1.807
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.26
ACD/KOC (pH 5.5): 351.11
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.26
ACD/KOC (pH 7.4): 351.11
Polar Surface Area: 34 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 94.9±3.0 dyne/cm
Molar Volume: 135.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-005 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):  26.83
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  548.54 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 :   4.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3612
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.2724
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 10.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1959 E-12 cm3/molecule-sec
      Half-Life =    54.591 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000311 E-17 cm3/molecule-sec
      Half-Life =  3682.875 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.022 (BCF = 10.52)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.783E+007  hours   (1.16E+006 days)
    Half-Life from Model Lake : 3.036E+008  hours   (1.265E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000399        1.29e+003    1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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