ChemSpider 2D Image | 5,6-Dibromo-1,3-benzodioxole | C7H4Br2O2

5,6-Dibromo-1,3-benzodioxole

  • Molecular FormulaC7H4Br2O2
  • Average mass279.914 Da
  • Monoisotopic mass277.857788 Da
  • ChemSpider ID196333

More details:

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

1,2-Dibromo-4,5-methylenedioxybenzene
1,3-Benzodioxole, 5,6-dibromo- [ACD/Index Name]
5,6-Dibrom-1,3-benzodioxol [German] [ACD/IUPAC Name]
5,6-Dibromo-1,3-benzodioxole [ACD/IUPAC Name]
5,6-Dibromo-1,3-benzodioxole [French] [ACD/IUPAC Name]
5,6-dibromo-2H-1,3-benzodioxole
5,6-DIBROMO-BENZO(1,3)DIOXOLE
5279-32-3 [RN]
[5279-32-3] [RN]
1,2-DIBROMO-4,5-(METHYLENEDIOXY)BENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00094476 [DBID]
NSC15633 [DBID]
ZINC00391270 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 294.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 118.1±25.8 °C
Index of Refraction: 1.638
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.59
ACD/KOC (pH 5.5): 1881.51
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.59
ACD/KOC (pH 7.4): 1881.51
Polar Surface Area: 18 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 133.0±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.00417 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):  8.516
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-007  atm-m3/mole
   Group Method:   1.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.579E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6574
   Biowin2 (Non-Linear Model)     :   0.5436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6396
   Biowin6 (MITI Non-Linear Model):   0.6391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8812
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 8.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  4.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.00326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5439 E-12 cm3/molecule-sec
      Half-Life =     1.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138
      Log Koc:  2.140 

 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 = 2.253 (BCF = 179)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.787  hours
    Half-Life from Model Lake :      159.8  hours   (6.658 days)

 Removal In Wastewater Treatment:
    Total removal:              84.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    14.74  percent
    Total to Air:               70.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.75            46.3         1000       
   Water     18.1            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  3.57            1.3e+004     0          
     Persistence Time: 470 hr

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