ChemSpider 2D Image | 5-Bromo-2-hydroxyisophthalaldehyde | C8H5BrO3

5-Bromo-2-hydroxyisophthalaldehyde

  • Molecular FormulaC8H5BrO3
  • Average mass229.027 Da
  • Monoisotopic mass227.942200 Da
  • ChemSpider ID4425351

More details:

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

1,3-Benzenedicarboxaldehyde, 5-bromo-2-hydroxy- [ACD/Index Name]
5-Brom-2-hydroxyisophthalaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-hydroxyisophtalaldéhyde [French] [ACD/IUPAC Name]
5-Bromo-2-hydroxyisophthalaldehyde [ACD/IUPAC Name]
109517-99-9 [RN]
2,6-Diformyl-4-bromophenol
5-bromo-2-hydroxy-1,3-Benzenedicarboxaldehyde
5-bromo-2-hydroxybenzene-1,3-dicarbaldehyde
MFCD01142867

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 265.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 114.2±27.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 163.82
    ACD/KOC (pH 5.5): 1198.56
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 6.40
    ACD/KOC (pH 7.4): 46.81
    Polar Surface Area: 54 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 127.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  148.8
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   7.56E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2132
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1010
   Biowin6 (MITI Non-Linear Model):   0.9742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9711
 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):  0.0123 Pa (9.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.00841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0087 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1134 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0139 (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 = 1.911 (BCF = 81.51)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+005  hours   (2.11E+004 days)
    Half-Life from Model Lake : 5.524E+006  hours   (2.301E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0126          7.52         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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