ChemSpider 2D Image | 2,5-Dibromoterephthalaldehyde | C8H4Br2O2

2,5-Dibromoterephthalaldehyde

  • Molecular FormulaC8H4Br2O2
  • Average mass291.924 Da
  • Monoisotopic mass289.857788 Da
  • ChemSpider ID14757439

More details:

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

1,4-Benzenedicarboxaldehyde, 2,5-dibromo- [ACD/Index Name]
2,5-Dibromobenzene-1,4-dicarbaldehyde
2,5-Dibromotéréphtalaldéhyde [French] [ACD/IUPAC Name]
2,5-Dibromoterephthalaldehyde [ACD/IUPAC Name]
2,5-Dibromterephthalaldehyd [German] [ACD/IUPAC Name]
63525-48-4 [RN]
2,5-dibromo-1,4-benzenedicarboxaldehyde
2,5-dibromo-1,4-diformylbenzene
2,5-dibromoterephthalaldehyde（ws201464）
5-Methylpyridazine-4-carboxylic acid
More...

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

CCRIS 4693 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 357.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 139.8±14.4 °C
    Index of Refraction: 1.685
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.98
    ACD/KOC (pH 5.5): 919.79
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.98
    ACD/KOC (pH 7.4): 919.79
    Polar Surface Area: 34 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 145.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00041 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):  24.94
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1145.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-009  atm-m3/mole
   Group Method:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9571
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0164
   Biowin6 (MITI Non-Linear Model):   0.9443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8904
 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):  0.0547 Pa (0.00041 mm Hg)
  Log Koa (Koawin est  ): 9.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8148 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.63
      Log Koc:  1.246 

 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 = 1.770 (BCF = 58.84)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.908E+004  hours   (1628 days)
    Half-Life from Model Lake : 4.264E+005  hours   (1.777E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.118           7.59         1000       
   Water     14.7            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.538           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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