ChemSpider 2D Image | Bromodimethylborane | C2H6BBr

Bromodimethylborane

  • Molecular FormulaC2H6BBr
  • Average mass120.784 Da
  • Monoisotopic mass119.974586 Da
  • ChemSpider ID109839

More details:



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

5158-50-9 [RN]
Borane, bromodimethyl- [ACD/Index Name]
Brom(dimethyl)boran [German] [ACD/IUPAC Name]
Bromo(dimethyl)borane [ACD/IUPAC Name]
Bromo(diméthyl)borane [French] [ACD/IUPAC Name]
Bromodimethylborane
Dimethylboron bromide
MFCD00000053 [MDL number]
(CH3)2BBr
bromo-dimethylborane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EB60O8M22H [DBID]
303305_ALDRICH [DBID]
UNII:EB60O8M22H [DBID]
UNII-EB60O8M22H [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 31.5±9.0 °C at 760 mmHg
Vapour Pressure: 602.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.5±3.0 kJ/mol
Flash Point: -27.1±18.7 °C
Index of Refraction: 1.382
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.87
ACD/KOC (pH 5.5): 152.43
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.87
ACD/KOC (pH 7.4): 152.43
Polar Surface Area: 0 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 96.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  50.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -98.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  296  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3365
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13178 mg/L

 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-002 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)         :   0.6900
   Biowin2 (Non-Linear Model)     :   0.7847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3536
   Biowin6 (MITI Non-Linear Model):   0.2845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  3.91E+004 Pa (293 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-009 
       Mackay model           :  6.14E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4080 E-12 cm3/molecule-sec
      Half-Life =    26.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.46E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 0.627 (BCF = 4.236)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.168  hours
    Half-Life from Model Lake :      104.9  hours   (4.37 days)

 Removal In Wastewater Treatment:
    Total removal:              84.56  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.62  percent
    Total to Air:               83.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.9            629          1000       
   Water     44.2            360          1000       
   Soil      3.8             720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 141 hr




                    

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