ChemSpider 2D Image | 2-Bromo-3,6-dihydroxybenzaldehyde | C7H5BrO3

2-Bromo-3,6-dihydroxybenzaldehyde

  • Molecular FormulaC7H5BrO3
  • Average mass217.017 Da
  • Monoisotopic mass215.942200 Da
  • ChemSpider ID11343527

More details:

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

2-Brom-3,6-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
2-Bromo-3,6-dihydroxybenzaldehyde [ACD/IUPAC Name]
2-Bromo-3,6-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2-bromo-3,6-dihydroxy- [ACD/Index Name]
[241127-72-0] [RN]
241127-72-0 [RN]
2-bromo-3,6-dihydroxy-benzaldehyde
2-Bromo-3,6-dihydroxybenzenecarbaldehyde
Benzaldehyde, 2-bromo-3,6-dihydroxy- (9CI)
BENZALDEHYDE,2-BROMO-3,6-DIHYDROXY-
More...

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 276.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 121.2±25.9 °C
    Index of Refraction: 1.707
    Molar Refractivity: 44.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.50
    ACD/KOC (pH 5.5): 491.61
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 29.47
    ACD/KOC (pH 7.4): 357.76
    Polar Surface Area: 58 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 114.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  1171
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-011  atm-m3/mole
   Group Method:   1.77E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -8.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0501
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7896
   Biowin6 (MITI Non-Linear Model):   0.8486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9292
 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):  0.00623 Pa (4.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.0217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9142 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 1.161 (BCF = 14.49)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+007  hours   (4.93E+005 days)
    Half-Life from Model Lake : 1.291E+008  hours   (5.378E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000626        11.7         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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