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Search term: WNBVEYMTVDMSFZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Amino-3-pyridinemethanol | C6H8N2O

4-Amino-3-pyridinemethanol

  • Molecular FormulaC6H8N2O
  • Average mass124.141 Da
  • Monoisotopic mass124.063660 Da
  • ChemSpider ID8972046

More details:

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

(4-Amino-3-pyridinyl)methanol [ACD/IUPAC Name]
(4-Amino-3-pyridinyl)methanol [German] [ACD/IUPAC Name]
(4-Amino-3-pyridinyl)méthanol [French] [ACD/IUPAC Name]
(4-Amino-pyridin-3-yl)-methanol
(4-Aminopyridin-3-Yl)Methanol
138116-34-4 [RN]
207-987-9 [EINECS]
3-Pyridinemethanol, 4-amino- [ACD/Index Name]
4-Amino-3-hydroxymethylpyridine
4-Amino-3-pyridinemethanol
More...

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

MFCD06203066 [DBID]
US1750000 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50033
      36/37/38 Alfa Aesar H50033
      H315-H319-H335 Alfa Aesar H50033
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50033
      Warning Alfa Aesar H50033
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50033

    • Chemical Class:

      An aminopyridine that is 4-aminopyridine which is substituted by a hydroxymethyl group at position 3. It is a potassium channel blocker which restores axonal conduction after spinal cord injury. ChEBI CHEBI:149772

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 175.9±23.7 °C
Index of Refraction: 1.628
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 98.8±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000507 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):  7.341e+005
       log Kow used: -1.03 (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:
       Aromatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   2.13E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4589
   Biowin2 (Non-Linear Model)     :   0.2348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.1818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0385
 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):  0.0676 Pa (0.000507 mm Hg)
  Log Koa (Koawin est  ): 10.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  0.00555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2953 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.327
      Log Koc:  0.636 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.063E+010  hours   (1.276E+009 days)
    Half-Life from Model Lake : 3.341E+011  hours   (1.392E+010 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       2.99e-007       9.07         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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