ChemSpider 2D Image | N-Bromosuccinimide | C4H4BrNO2


  • Molecular FormulaC4H4BrNO2
  • Average mass177.984 Da
  • Monoisotopic mass176.942535 Da
  • ChemSpider ID60528

More details:

Featured data source

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

128-08-5 [RN]
1-Brom-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-Bromo-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-Bromo-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-bromo- [ACD/Index Name]
2,5-Pyrrolidinedione, bromo-
N-Bromosuccinimide [Wiki]
succinimide, N-bromo-

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

18350_FLUKA [DBID]
AI3-16619 [DBID]
AIDS019622 [DBID]
AIDS-019622 [DBID]
B81255_SIAL [DBID]
MFCD00005510 [DBID]
ZINC01555229 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 221.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.7±22.6 °C
Index of Refraction: 1.606
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.42
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.42
Polar Surface Area: 37 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 87.1±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-006  (Modified Grain method)
    MP  (exp database):  174 deg C
    Subcooled liquid VP: 0.000242 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):  5.812e+005
       log Kow used: -1.19 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.47e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  14700.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.784E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -4.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.6181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8058  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.1053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 3.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  8.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4969 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.475
      Log Koc:  0.977 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2020  hours   (84.16 days)
    Half-Life from Model Lake : 2.215E+004  hours   (922.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            13.9         1000       
   Water     46.5            360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 365 hr


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