ChemSpider 2D Image | [4-(Aminomethyl)-2-fluoro-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate | C8H12FN2O5P

[4-(Aminomethyl)-2-fluoro-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

  • Molecular FormulaC8H12FN2O5P
  • Average mass266.163 Da
  • Monoisotopic mass266.046783 Da
  • ChemSpider ID4954298

More details:

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

[4-(Aminomethyl)-2-fluor-5-hydroxy-6-methyl-3-pyridinyl]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
[4-(Aminomethyl)-2-fluoro-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate [ACD/IUPAC Name]
3-Pyridinemethanol, 4-(aminomethyl)-2-fluoro-5-hydroxy-6-methyl-, α-(dihydrogen phosphate) [ACD/Index Name]
42242-44-4 [RN]
Dihydrogénophosphate de [4-(aminométhyl)-2-fluoro-5-hydroxy-6-méthyl-3-pyridinyl]méthyle [French] [ACD/IUPAC Name]
6-Fluoropyridoxamine 5'-phosphate
6-FLUOROPYRIDOXAMINE 5'-PHOSPHONATE
6-Fpmp

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

Density: 1.6±0.1 g/cm3
Boiling Point: 622.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -4.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 80.3±3.0 dyne/cm
Molar Volume: 163.4±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-009 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: -1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6437e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -21.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0194
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9958  (months      )
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0682
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3487
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 20.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  9.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3109 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.82
      Log Koc:  1.747 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.443E+020  hours   (1.018E+019 days)
    Half-Life from Model Lake : 2.665E+021  hours   (1.11E+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       2.71e-014       4.48         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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