ChemSpider 2D Image | 1,4-Dibromodiacetyl | C4H4Br2O2

1,4-Dibromodiacetyl

  • Molecular FormulaC4H4Br2O2
  • Average mass243.881 Da
  • Monoisotopic mass241.857788 Da
  • ChemSpider ID21325

More details:

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

1,4-Dibrom-2,3-butandion [German] [ACD/IUPAC Name]
1,4-Dibromo-2,3-butanedione [French] [ACD/IUPAC Name]
1,4-DIBROMO-2,3-BUTANEDIONE [ACD/IUPAC Name]
1,4-dibromobutane-2,3-dione
1,4-dibromobutanedione
1,4-Dibromodiacetyl
2,3-Butanedione, 1,4-dibromo- [ACD/Index Name]
228-615-1 [EINECS]
6305-43-7 [RN]
MFCD00000205 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EK2850000 [DBID]
3-01-00-03110 [Beilstein] [DBID]
BRN 0970154 [DBID]
D39169_ALDRICH [DBID]
NCIOpen2_004775 [DBID]
NSC 41130 [DBID]
NSC 75722 [DBID]
NSC41130 [DBID]
NSC75722 [DBID]
S 67 [DBID]
More...

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

Density: 2.1±0.1 g/cm3
Boiling Point: 213.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 86.0±9.7 °C
Index of Refraction: 1.539
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 44.39
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.39
Polar Surface Area: 34 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 115.2±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0261  (Modified Grain method)
    Subcooled liquid VP: 0.0429 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):  9.169e+004
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7307.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.134E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -6.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5391
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6062
 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):  5.72 Pa (0.0429 mm Hg)
  Log Koa (Koawin est  ): 6.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-007 
       Octanol/air (Koa) model:  5.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  4.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3923 E-12 cm3/molecule-sec
      Half-Life =    27.266 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.588
      Log Koc:  0.201 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.49E+005  hours   (1.454E+004 days)
    Half-Life from Model Lake : 3.807E+006  hours   (1.586E+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       0.0367          654          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 970 hr

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