ChemSpider 2D Image | 5-bromopyridine-2,3-diol | C5H4BrNO2

5-bromopyridine-2,3-diol

  • Molecular FormulaC5H4BrNO2
  • Average mass189.995 Da
  • Monoisotopic mass188.942535 Da
  • ChemSpider ID10620114

More details:

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

2,3-pyridinediol, 5-bromo- [ACD/Index Name]
34206-49-0 [RN]
5-Brom-2,3-pyridindiol [German] [ACD/IUPAC Name]
5-Bromo-2,3-pyridinediol [French] [ACD/IUPAC Name]
5-Bromo-3-hydroxy-2(1H)-pyridone
5-Bromo-3-hydroxypyridin-2(1H)-one
5-bromopyridine-2,3-diol
"5-BROMOPYRIDINE-2,3-DIOL"
"5-BROMOPYRIDINE-2,3-DIOL"|"5-BROMOPYRIDINE-2,3-DIOL"
[34206-49-0] [RN]
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: 487.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 248.4±27.3 °C
Index of Refraction: 1.671
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 93.26
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 81.04
Polar Surface Area: 53 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 95.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000703 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):  2656
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6238
   Biowin2 (Non-Linear Model)     :   0.2336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.3318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4477
 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):  0.0937 Pa (0.000703 mm Hg)
  Log Koa (Koawin est  ): 13.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  5.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0207 E-12 cm3/molecule-sec
      Half-Life =     3.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 0.443 (BCF = 2.772)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.655E+010  hours   (1.106E+009 days)
    Half-Life from Model Lake : 2.896E+011  hours   (1.207E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.51e-007       85           1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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