ChemSpider 2D Image | 5,6-dibromoprotocatechualdehyde | C7H4Br2O3

5,6-dibromoprotocatechualdehyde

  • Molecular FormulaC7H4Br2O3
  • Average mass295.913 Da
  • Monoisotopic mass293.852692 Da
  • ChemSpider ID9521922

More details:






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

2,3-Dibrom-4,5-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
2,3-Dibromo-4,5-dihydroxybenzaldehyde [ACD/IUPAC Name]
2,3-Dibromo-4,5-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
5,6-dibromoprotocatechualdehyde
Benzaldehyde, 2,3-dibromo-4,5-dihydroxy- [ACD/Index Name]
[14045-41-1]
14045-41-1 [RN]
2 3-DIBROMO-4 5-DIHYDROXYBENZALDEHYDE
5 6-DIBROMOPROTOCATECHUALDEHYDE
MFCD00016609

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point: 334.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 156.2±26.5 °C
Index of Refraction: 1.732
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 100.17
ACD/KOC (pH 5.5): 668.84
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 13.49
Polar Surface Area: 58 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 130.3±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-007  (Modified Grain method)
    Subcooled liquid VP: 6.3E-006 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):  340.8
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7590 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-014  atm-m3/mole
   Group Method:   7.39E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9022
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7134
   Biowin6 (MITI Non-Linear Model):   0.6959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0247
 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):  0.00084 Pa (6.3E-006 mm Hg)
  Log Koa (Koawin est  ): 14.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  88.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2577 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.1
      Log Koc:  2.388 

 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 = 0.848 (BCF = 7.046)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.363E+010  hours   (5.679E+008 days)
    Half-Life from Model Lake : 1.487E+011  hours   (6.195E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       7e-007          13.3         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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