ChemSpider 2D Image | Bromobenzene-d5 | C6D5Br

Bromobenzene-d5

  • Molecular FormulaC6D5Br
  • Average mass162.039 Da
  • Monoisotopic mass160.988846 Da
  • ChemSpider ID2006144

  • Non-standard isotope - Non-standard isotope

More details:

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

Benzene-1,2,3,4,5-d5, 6-bromo- [ACD/Index Name]
Brom(2H5)benzol [German] [ACD/IUPAC Name]
Bromo(2H5)benzene [ACD/IUPAC Name]
Bromo(2H5)benzène [French] [ACD/IUPAC Name]
Bromobenzene-d5
MFCD00000056 [MDL number]
Pentadeuterobromobenzene
1-bromo(²H?)benzene
1-bromo-2,3,4,5,6-pentadeuteriobenzene
bromo(2H5)benzene
More...

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

1866602 [DBID]
175730_ALDRICH [DBID]
MFCD00000055 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 154.2±9.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 51.1±0.0 °C
Index of Refraction: 1.556
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.29
ACD/KOC (pH 5.5): 781.85
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.29
ACD/KOC (pH 7.4): 781.85
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 105.6±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) =  2.88
    Log Kow (Exper. database match) =  2.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30.6 deg C
    BP  (exp database):  156 deg C
    VP  (exp database):  4.18E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  197.4
       log Kow used: 2.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  446 mg/L (30 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.81 mg/L
    Wat Sol (Exper. database match) =  446.00
       Exper. Ref:  CHIOU,CT ET AL. (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-003  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
   Exper Database: 2.47E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (exp database)
  Log Kaw used:  -0.996  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6905
   Biowin2 (Non-Linear Model)     :   0.7110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4529
   Biowin6 (MITI Non-Linear Model):   0.5239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  557 Pa (4.18 mm Hg)
  Log Koa (Koawin est  ): 3.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-009 
       Octanol/air (Koa) model:  2.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-007 
       Mackay model           :  4.31E-007 
       Octanol/air (Koa) model:  1.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2274 E-12 cm3/molecule-sec
      Half-Life =     8.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.602 (BCF = 40.02)
       log Kow used: 2.99 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00247 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      122.3  hours   (5.094 days)

 Removal In Wastewater Treatment:
    Total removal:              51.73  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:               47.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.4            333          1000       
   Water     22              900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.491           8.1e+003     0          
     Persistence Time: 384 hr

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