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

2-Amino-4-pyridinol

  • Molecular FormulaC5H6N2O
  • Average mass110.114 Da
  • Monoisotopic mass110.048012 Da
  • ChemSpider ID717254

More details:

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

2-amino-1,4-dihydropyridin-4-one
2-Amino-4-hydroxypyridine
2-Amino-4-pyridinol [ACD/IUPAC Name]
2-Amino-4-pyridinol [German] [ACD/IUPAC Name]
2-Amino-4-pyridinol [French] [ACD/IUPAC Name]
2-Aminopyridin-4-ol
2-Amino-pyridin-4-ol
33623-18-6 [RN]
33631-05-9 [RN]
4-Pyridinol, 2-amino- [ACD/Index Name]
More...

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

AQ-776/40171296 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H64836
      26-36/37-60 Alfa Aesar H64836
      H302-H315-H319-H335 Alfa Aesar H64836
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H64836
      Warning Alfa Aesar H64836

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 250.9±23.2 °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: -1.27
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
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) =  -1.82

 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: -1.82 (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 :   3.07E-010  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:  -1.82  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.081
      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  ): 6.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-007 
       Octanol/air (Koa) model:  2.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-005 
       Mackay model           :  4.76E-005 
       Octanol/air (Koa) model:  2.37E-005 

 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    :  10.4
      Log Koc:  1.017 

 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: -1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+006  hours   (8.339E+004 days)
    Half-Life from Model Lake : 2.183E+007  hours   (9.097E+005 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       0.00708         2.45         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 571 hr

Click to predict properties on the Chemicalize site


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