ChemSpider 2D Image | 4-Amino-3-pyridinol | C5H6N2O

4-Amino-3-pyridinol

  • Molecular FormulaC5H6N2O
  • Average mass110.114 Da
  • Monoisotopic mass110.048012 Da
  • ChemSpider ID2043136

More details:

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

3-Pyridinol, 4-amino- [ACD/Index Name]
4-Amino-3-hydroxypyridine
4-AMINO-3-HYDROXY-PYRIDINE
4-Amino-3-pyridinol [German] [ACD/IUPAC Name]
4-Amino-3-pyridinol [ACD/IUPAC Name]
4-Amino-3-pyridinol [French] [ACD/IUPAC Name]
4-aminopyridin-3-ol
4-Amino-pyridin-3-ol
52334-53-9 [RN]
3-Hydroxy-4-Aminopyridin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

044DSZ58XM [DBID]
CCRIS 4693 [DBID]
MFCD01941262 [DBID]
UNII:044DSZ58XM [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 224.4±24.6 °C
    Index of Refraction: 1.651
    Molar Refractivity: 30.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.30
    ACD/LogD (pH 7.4): -0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.52
    Polar Surface Area: 59 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 71.3±3.0 dyne/cm
    Molar Volume: 83.4±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00459  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  3.486e+005
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22702 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 :   2.59E-013  atm-m3/mole
   Group Method:   3.01E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-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:  -10.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.2330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2822
   Biowin6 (MITI Non-Linear Model):   0.1838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9938
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 10.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  0.00596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2024 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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:  3.01E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.041E+009  hours   (8.505E+007 days)
    Half-Life from Model Lake : 2.227E+010  hours   (9.278E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.21e-006       18.1         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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