ChemSpider 2D Image | Thionyl dibromide | Br2OS

Thionyl dibromide

  • Molecular FormulaBr2OS
  • Average mass207.872 Da
  • Monoisotopic mass205.803650 Da
  • ChemSpider ID61483

More details:

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

Thionyl dibromide [ACD/Index Name] [ACD/IUPAC Name]
208-064-3 [EINECS]
507-16-4 [RN]
Dibromure de thionyle [French] [ACD/IUPAC Name]
MFCD00011448 [MDL number]
N6CU78B13T
THIONYL BROMIDE
Thionyldibromid [German] [ACD/IUPAC Name]
UNII-N6CU78B13T
SULFINYL BROMIDE
More...

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

251259_ALDRICH [DBID]
88940_FLUKA [DBID]
UNII:N6CU78B13T [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Inorganic Compound; Non-Metal; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1764

    • Safety:

      14-35 Alfa Aesar L15648
      8 Alfa Aesar L15648
      8-20-23-26-30-36/37/39-45-60 Alfa Aesar L15648
      8-26-30-36/37/39-45 Alfa Aesar L15648
      CORROSIVE Alfa Aesar L15648
      Danger Alfa Aesar L15648
      H314-EUH014 Alfa Aesar L15648
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L15648

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

Density: 3.2±0.1 g/cm3
Boiling Point: 146.9±0.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point:
Index of Refraction: 1.755
Molar Refractivity: 26.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.01
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: 36 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 107.5±3.0 dyne/cm
Molar Volume: 64.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-010 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):  4600
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.377E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -4.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6486
   Biowin2 (Non-Linear Model)     :   0.5142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0937
   Biowin6 (MITI Non-Linear Model):   0.0300
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 5.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  4.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  3.93E-006 

 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.411
      Log Koc:  0.645 

 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 = 0.146 (BCF = 1.398)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      549.6  hours   (22.9 days)
    Half-Life from Model Lake :       6117  hours   (254.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            1e+005       1000       
   Water     40.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 951 hr

Click to predict properties on the Chemicalize site


Advertisement