ChemSpider 2D Image | Acetyl bromide | C2H3BrO

Acetyl bromide

  • Molecular FormulaC2H3BrO
  • Average mass122.949 Da
  • Monoisotopic mass121.936722 Da
  • ChemSpider ID10050

More details:



Featured data source



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

506-96-7 [RN]
Acetyl bromide [ACD/Index Name] [ACD/IUPAC Name]
Acetylbromid [German] [ACD/IUPAC Name]
Bromure d'acétyle [French] [ACD/IUPAC Name]
208-061-7 [EINECS]
4-02-00-00398 [Beilstein]
AcBr
Acetic acid, bromide
Acetyl bromide [UN1716] [Corrosive]
More...

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

00960_FLUKA [DBID]
135968_ALDRICH [DBID]
BRN 1697546 [DBID]
HSDB 663 [DBID]
UN1716 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 75.8±8.0 °C at 760 mmHg
Vapour Pressure: 103.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 49.6±5.0 °C
Index of Refraction: 1.444
Molar Refractivity: 19.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.81
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.81
Polar Surface Area: 17 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 71.9±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  113  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -96 deg C
    BP  (exp database):  76 deg C
    VP  (exp database):  1.22E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.077e+005
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2027e+005 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 :   3.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.802E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6890
   Biowin2 (Non-Linear Model)     :   0.7795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3468
   Biowin6 (MITI Non-Linear Model):   0.2681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  1.63E+004 Pa (122 mm Hg)
  Log Koa (Koawin est  ): 1.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-010 
       Octanol/air (Koa) model:  6.4E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-009 
       Mackay model           :  1.48E-008 
       Octanol/air (Koa) model:  5.12E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0091 E-12 cm3/molecule-sec
      Half-Life =  1173.835 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211
      Log Koc:  0.345 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000391 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.792  hours
    Half-Life from Model Lake :      123.4  hours   (5.143 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               15.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.4            2.82e+004    1000       
   Water     42.4            360          1000       
   Soil      23.1            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 204 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form