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Search term: 186593-53-3 (Found by approved synonym)
ChemSpider 2D Image | 6-Amino-5-bromo-3-pyridinol | C5H5BrN2O

6-Amino-5-bromo-3-pyridinol

  • Molecular FormulaC5H5BrN2O
  • Average mass189.010 Da
  • Monoisotopic mass187.958511 Da
  • ChemSpider ID13425965

More details:

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

186593-53-3 [RN]
3-pyridinol, 6-amino-5-bromo- [ACD/Index Name]
5-Hydroxy-3-bromo-2-aminopyridine
6-Amino-5-brom-3-pyridinol [German] [ACD/IUPAC Name]
6-Amino-5-bromo-3-pyridinol [ACD/IUPAC Name]
6-Amino-5-bromo-3-pyridinol [French] [ACD/IUPAC Name]
6-amino-5-bromopyridin-3-ol
[186593-53-3] [RN]
1-(3-(4-bromophenoxy)propyl)-4-methylpiperidine
2-Amino-3-Bromo-5-Hydroxypyridine
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: 1.9±0.1 g/cm3
    Boiling Point: 424.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 210.4±28.7 °C
    Index of Refraction: 1.692
    Molar Refractivity: 38.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.63
    ACD/KOC (pH 5.5): 149.03
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.35
    ACD/KOC (pH 7.4): 143.46
    Polar Surface Area: 59 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 74.8±3.0 dyne/cm
    Molar Volume: 99.6±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    Subcooled liquid VP: 0.000965 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):  1.563e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6614.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.673E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2747
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2061
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0892
 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):  0.129 Pa (0.000965 mm Hg)
  Log Koa (Koawin est  ): 11.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  0.227 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000841 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6623 E-12 cm3/molecule-sec
      Half-Life =     1.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.815E+009  hours   (3.256E+008 days)
    Half-Life from Model Lake : 8.525E+010  hours   (3.552E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.4e-006        38.5         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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