ChemSpider 2D Image | Bromine | Br2

Bromine

  • Molecular FormulaBr2
  • Average mass159.808 Da
  • Monoisotopic mass157.836655 Da
  • ChemSpider ID22817

More details:

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

7726-95-6 [RN]
Brom [German] [ACD/IUPAC Name]
Brome [French] [ACD/IUPAC Name]
Bromine [ACD/Index Name] [ACD/IUPAC Name]
Broom [Dutch]
Dibrome [French]
dibromine
Dibroom [Dutch]
Molecular bromine
231-778-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02002_RIEDEL [DBID]
16055_FLUKA [DBID]
207888_SIAL [DBID]
277576_SIAL [DBID]
30202_RIEDEL [DBID]
328138_ALDRICH [DBID]
38040_RIEDEL [DBID]
407186_SIAL [DBID]
470864_ALDRICH [DBID]
Caswell No. 112 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.9±0.1 g/cm3
Boiling Point: 58.8±9.0 °C at 760 mmHg
Vapour Pressure: 190.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.0±0.0 kJ/mol
Flash Point:
Index of Refraction: 1.551
Molar Refractivity: 17.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 54.9±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  220  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.25 deg C
    BP  (exp database):  58.8 deg C
    VP  (exp database):  2.12E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9077
       log Kow used: 1.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.5e+004 mg/L (20 deg C)
        Exper. Ref:  MILLS,JF (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20661 mg/L
    Wat Sol (Exper. database match) =  35000.00
       Exper. Ref:  MILLS,JF (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.6769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8460  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2367
   Biowin6 (MITI Non-Linear Model):   0.1103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.83E+004 Pa (212 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-009 
       Mackay model           :  8.49E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.16E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.482E-008  L/mol-sec
  Kb Half-Life at pH 8: 8.849E+005  years  
  Kb Half-Life at pH 7: 8.849E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.092 (BCF = 1.236)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      120.4  hours   (5.017 days)

 Removal In Wastewater Treatment:
    Total removal:              90.51  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.42  percent
    Total to Air:               90.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56              1e+005       1000       
   Water     42.5            360          1000       
   Soil      1.38            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 146 hr

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