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Search term: 1122-10-7 (Found by approved synonym)
ChemSpider 2D Image | ON5100000 | C4HBr2NO2

ON5100000

  • Molecular FormulaC4HBr2NO2
  • Average mass254.864 Da
  • Monoisotopic mass252.837387 Da
  • ChemSpider ID13641

More details:

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

1122-10-7 [RN]
1H-Pyrrole-2,5-dione, 3,4-dibromo- [ACD/Index Name]
2,3-Dibromomaleimide
3,4-Dibrom-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Dibromo-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Dibromo-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3,4-Dibromomaleimide
3,4-dibromopyrrole-2,5-dione
MFCD00185696 [MDL number]
ON5100000
More...

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

553603_ALDRICH [DBID]
BRN 0121508 [DBID]
CCRIS 4693 [DBID]

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

Density: 2.7±0.1 g/cm3
Boiling Point: 275.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.3±27.3 °C
Index of Refraction: 1.705
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.33
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 78.5±3.0 dyne/cm
Molar Volume: 95.7±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.48E-007 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):  6046
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4634e+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 :   2.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5339
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5542
 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):  0.000113 Pa (8.48E-007 mm Hg)
  Log Koa (Koawin est  ): 8.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.00864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4109 E-12 cm3/molecule-sec
      Half-Life =     1.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.021 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): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.67
      Log Koc:  1.195 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.709E+006  hours   (1.545E+005 days)
    Half-Life from Model Lake : 4.046E+007  hours   (1.686E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00776         39.8         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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