ChemSpider 2D Image | ON5125000 | C5H3Br2NO2

ON5125000

  • Molecular FormulaC5H3Br2NO2
  • Average mass268.891 Da
  • Monoisotopic mass266.853027 Da
  • ChemSpider ID17148

More details:

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

1H-Pyrrole-2,5-dione, 3,4-dibromo-1-methyl- [ACD/Index Name]
2,3-Dibromo-N-methylmaleimide
3,4-Dibrom-1-methyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Dibromo-1-methyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Dibromo-1-méthyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3005-27-4 [RN]
Dibromo-N-methylmaleimide
MFCD00102284 [MDL number]
ON5125000
[3005-27-4] [RN]
More...

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

595934_ALDRICH [DBID]
BRN 0129149 [DBID]
CCRIS 4693 [DBID]
NSC 120444 [DBID]
NSC120444 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 246.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 102.6±27.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 4.94
    ACD/KOC (pH 5.5): 109.22
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 4.94
    ACD/KOC (pH 7.4): 109.22
    Polar Surface Area: 37 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 72.4±3.0 dyne/cm
    Molar Volume: 110.8±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-005 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):  3328
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8539e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.165E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -7.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5272
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1061
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4747
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 8.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  8.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.00642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4685 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003430 E-17 cm3/molecule-sec
      Half-Life =   334.110 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.797
      Log Koc:  0.991 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+006  hours   (7.247E+004 days)
    Half-Life from Model Lake : 1.897E+007  hours   (7.906E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00767         15.6         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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