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

3-Amino-4-pyridinol

  • Molecular FormulaC5H6N2O
  • Average mass110.114 Da
  • Monoisotopic mass110.048012 Da
  • ChemSpider ID203489

More details:

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

3-Amino-4-hydroxypyridine
3-Amino-4-pyridinol [ACD/IUPAC Name]
3-Amino-4-pyridinol [German] [ACD/IUPAC Name]
3-Amino-4-pyridinol [French] [ACD/IUPAC Name]
3-Aminopyridin-4-ol
3-Amino-pyridin-4-ol
4-Pyridinol, 3-amino- [ACD/Index Name]
6320-39-4 [RN]
MFCD04114230 [MDL number]
[33631-05-9] [RN]
More...

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

AC-907/25004436 [DBID]
CCRIS 4693 [DBID]
NSC31886 [DBID]
ZINC00330835 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      145-149 °C Indofine [08-1436]
      145-149 °C Alfa Aesar
      149-156 °C Manchester Organics J16044
      145-149 °C Alfa Aesar H27205
      139-145 °C Oakwood
      145-149 °C Parchem – fine & specialty chemicals 30749
      139-145 °C Oakwood 012737
  • Miscellaneous

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 261.6±25.9 °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: -1.80
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0179  (Modified Grain method)
    Subcooled liquid VP: 0.0378 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):  1e+006
       log Kow used: -1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7532  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5874
   Biowin6 (MITI Non-Linear Model):   0.4247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5782
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.04 Pa (0.0378 mm Hg)
  Log Koa (Koawin est  ): 7.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-007 
       Octanol/air (Koa) model:  6.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-005 
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  0.000542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7174 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 3.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.62
      Log Koc:  1.026 

 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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.167E+007  hours   (1.32E+006 days)
    Half-Life from Model Lake : 3.455E+008  hours   (1.44E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000457        2.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

Click to predict properties on the Chemicalize site


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