ChemSpider 2D Image | 1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium | C14H21N4O7P2

1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium

  • Molecular FormulaC14H21N4O7P2
  • Average mass419.286 Da
  • Monoisotopic mass419.087982 Da
  • ChemSpider ID4484392
  • Charge - Charge


More details:






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

1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium [German] [ACD/IUPAC Name]
1-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium [ACD/IUPAC Name]
1-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}éthyl)-2-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-3-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-2-methyl- [ACD/Index Name]
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium
1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM
PYI
PYRITHIAMIN PYROPHOSPHATE
pyrithiamine diphosphate
pyrithiamine pyrophosphate

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -7.11
ACD/LogD (pH 5.5): -6.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  4128
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3501e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -26.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4782
   Biowin2 (Non-Linear Model)     :   0.0423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   2.9288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6391
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6701
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 26.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.48E+013 
   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 =  28.6502 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  428.7
      Log Koc:  2.632 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.668E+024  hours   (4.028E+023 days)
    Half-Life from Model Lake : 1.055E+026  hours   (4.395E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42e-017       8.96         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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