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ChemSpider 2D Image | PYRIDOXAMINE | C8H12N2O2

PYRIDOXAMINE

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID1023

More details:



Featured data source



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

201-640-5 [EINECS]
208-357-6 [EINECS]
2-methyl-4-aminomethyl-5-hydroxymethyl-3-Pyridinol
3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl- [ACD/Index Name]
4-(Aminomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinol [ACD/IUPAC Name]
4-(Aminomethyl)-5-(hydroxymethyl)-2-methyl-3-pyridinol [German] [ACD/IUPAC Name]
4-(Aminométhyl)-5-(hydroxyméthyl)-2-méthyl-3-pyridinol [French] [ACD/IUPAC Name]
4-(Aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
4-(aminomethyl)-5-hydroxy-6-methyl-3-Pyridinemethanol
4-Aminomethyl-3-hydroxy-5-hydroxymethyl-2-methylpyridine
More...

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

6466NM3W93 [DBID]
bmse000130 [DBID]
C00534 [DBID]
CBDivE_013510 [DBID]
CHEBI:16410 [DBID]
EU-0067145 [DBID]
hy-b1745 [DBID]
MFCD00464815 [DBID]
NCGC00013273 [DBID]
nchembio.93-comp3 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 037404
    • Chemical Class:

      A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-ami nomethyl form of vitamin B<smallsub>6</smallsub>, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. ChEBI CHEBI:16410
  • Gas Chromatography
    • Retention Index (Kovats):

      1720 (estimated with error: 89) NIST Spectra mainlib_186026
    • Retention Index (Normal Alkane):

      2000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 85870; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 460.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 232.1±27.3 °C
Index of Refraction: 1.618
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 79 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 131.2±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) =  -1.33
    Log Kow (Exper. database match) =  -1.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-008  (Modified Grain method)
    MP  (exp database):  226.5 dec deg C
    Subcooled liquid VP: 1.36E-005 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: -1.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (25 deg C)
        Exper. Ref:  COFFEN,DL (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  COFFEN,DL (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (exp database)
  Log Kaw used:  -15.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9959
   Biowin2 (Non-Linear Model)     :   0.9368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7792  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.1972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3861
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 14.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  81.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8405 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.8
      Log Koc:  2.012 

 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: -1.30 (expkow database)

 Volatilization from Water:
    Henry LC:  3.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+014  hours   (8.528E+012 days)
    Half-Life from Model Lake : 2.233E+015  hours   (9.303E+013 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       1.78e-010       4.52         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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