ChemSpider 2D Image | Pyridoxine phosphate | C8H12NO6P

Pyridoxine phosphate

  • Molecular FormulaC8H12NO6P
  • Average mass249.158 Da
  • Monoisotopic mass249.040222 Da
  • ChemSpider ID1026

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

[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl dihydrogen phosphate [ACD/IUPAC Name]
[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
207-179-6 [EINECS]
3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, 3-(dihydrogen phosphate) [ACD/Index Name]
447-05-2 [RN]
5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyl dihydrogen phosphate
Dihydrogénophosphate de [5-hydroxy-4-(hydroxyméthyl)-6-méthyl-3-pyridinyl]méthyle [French] [ACD/IUPAC Name]
Pyridoxine 5'-phosphate
Pyridoxine phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0233737 [DBID]
C00627 [DBID]
CHEBI:28803 [DBID]
NSC 83119 [DBID]
NSC83119 [DBID]
PH7 [DBID]
UNII:RG20W8WYLS [DBID]
UNII-RG20W8WYLS [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 638.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 340.0±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.95
    ACD/LogD (pH 5.5): -4.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 130 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 88.8±3.0 dyne/cm
    Molar Volume: 153.0±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) =  -1.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  89.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
        Subcooled liquid VP: 1.68E-010 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):  1.866e+005
           log Kow used: -1.04 (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:
           Phenols
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.19E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.063E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.04  (KowWin est)
      Log Kaw used:  -22.313  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.273
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8036
       Biowin2 (Non-Linear Model)     :   0.6073
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5759  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5701  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1010
       Biowin6 (MITI Non-Linear Model):   0.0306
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2088
     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):  2.24E-008 Pa (1.68E-010 mm Hg)
      Log Koa (Koawin est  ): 21.273
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  134 
           Octanol/air (Koa) model:  4.6E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.5813 E-12 cm3/molecule-sec
          Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.755 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -1.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.19E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.766E+020  hours   (3.236E+019 days)
        Half-Life from Model Lake : 8.472E+021  hours   (3.53E+020 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       8.61e-014       5.51         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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