ChemSpider 2D Image | AB4587000 | C2H4BrNO


  • Molecular FormulaC2H4BrNO
  • Average mass137.963 Da
  • Monoisotopic mass136.947617 Da
  • ChemSpider ID62834

More details:

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

2-Bromacetamid [German] [ACD/IUPAC Name]
2-Bromoacetamide [ACD/IUPAC Name]
2-Bromoacétamide [French] [ACD/IUPAC Name]
683-57-8 [RN]
Acetamide, 2-bromo- [ACD/Index Name]
2-(Bromomethyl)-1,3-difluorobenzene [ACD/IUPAC Name]

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

16082_FLUKA [DBID]
BRN 1739073 [DBID]
NSC 77371 [DBID]
NSC77371 [DBID]
ZINC04262207 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29623]
    • Safety:

      20/21/22 Novochemy [NC-29623]
      20/21/36/37/39 Novochemy [NC-29623]
      25-34 Alfa Aesar A11926
      26-36/37/39-45 Alfa Aesar A11926
      8 Alfa Aesar A11926
      Corrosive/Toxic/Light Sensitive SynQuest 4148-9-X4, 74303
      Danger Alfa Aesar A11926
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A11926
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A11926
      GHS07; GHS09 Novochemy [NC-29623]
      H301-H314 Alfa Aesar A11926
      H332; H403 Novochemy [NC-29623]
      IRRITANT Matrix Scientific 086066
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29623]
      P280-P303+P361+P353-P305+P351+P338-P309-P310 Alfa Aesar A11926
      R22 Novochemy [NC-29623]
      T Abblis Chemicals AB1007180
      Warning Novochemy [NC-29623]
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 271.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 118.1±22.6 °C
Index of Refraction: 1.511
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.05
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.05
Polar Surface Area: 43 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 75.5±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) =  -0.49
    Log Kow (Exper. database match) =  -0.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  88-90 deg C
    Subcooled liquid VP: 0.0433 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):  2.374e+005
       log Kow used: -0.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.6e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2451e+005 mg/L
    Wat Sol (Exper. database match) =  160000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (exp database)
  Log Kaw used:  -7.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8458
   Biowin2 (Non-Linear Model)     :   0.3313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5745
   Biowin6 (MITI Non-Linear Model):   0.3323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6533
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.77 Pa (0.0433 mm Hg)
  Log Koa (Koawin est  ): 6.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-007 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-005 
       Mackay model           :  4.16E-005 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1961 E-12 cm3/molecule-sec
      Half-Life =     4.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.46
      Log Koc:  1.019 

 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: -0.52 (expkow database)

 Volatilization from Water:
    Henry LC:  1.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.331E+005  hours   (2.221E+004 days)
    Half-Life from Model Lake : 5.816E+006  hours   (2.423E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0302          117          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr


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