ChemSpider 2D Image | 4-BROMOPHENYLGLYOXAL | C8H5BrO2

4-BROMOPHENYLGLYOXAL

  • Molecular FormulaC8H5BrO2
  • Average mass213.028 Da
  • Monoisotopic mass211.947281 Da
  • ChemSpider ID203669

More details:

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

(4-Bromophenyl)(oxo)acetaldehyde [ACD/IUPAC Name]
(4-Bromophényl)(oxo)acétaldéhyde [French] [ACD/IUPAC Name]
(4-Bromo-phenyl)-oxo-acetaldehyde
(4-Bromphenyl)(oxo)acetaldehyd [German] [ACD/IUPAC Name]
2-(4-bromophenyl)-2-oxoacetaldehyde
4-BROMOPHENYLGLYOXAL
5195-29-9 [RN]
Benzeneacetaldehyde, 4-bromo-α-oxo- [ACD/Index Name]
(4-bromophenyl)-oxo-acetaldehyde
[5195-29-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC32251 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 271.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 105.9±11.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.82
    ACD/KOC (pH 5.5): 228.08
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.82
    ACD/KOC (pH 7.4): 228.08
    Polar Surface Area: 34 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 134.5±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00191  (Modified Grain method)
    Subcooled liquid VP: 0.00474 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):  1004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5910.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6894
   Biowin6 (MITI Non-Linear Model):   0.7506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  0.632 Pa (0.00474 mm Hg)
  Log Koa (Koawin est  ): 7.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7774 E-12 cm3/molecule-sec
      Half-Life =     0.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.18
      Log Koc:  1.008 

 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 = 0.717 (BCF = 5.217)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.012E+004  hours   (1672 days)
    Half-Life from Model Lake : 4.378E+005  hours   (1.824E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.178           18.6         1000       
   Water     27.6            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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