ChemSpider 2D Image | 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium | C17H29N4O7P2S

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium

  • Molecular FormulaC17H29N4O7P2S
  • Average mass495.447 Da
  • Monoisotopic mass495.122681 Da
  • ChemSpider ID4574140

  • Charge - Charge

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

3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium [ACD/IUPAC Name]
3-[(4-Amino-2-méthyl-5-pyrimidinyl)méthyl]-2-(1-hydroxy-2-méthylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]éthyl}-4-méthyl-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-[2-[hydroxy(phosphonooxy)phosphinyl]ethyl]-4-methyl- [ACD/Index Name]
1-hydroxy-2-methylbutyl-thiamine diphosphate
1-hydroxy-2-methylbutyl-thiamine pyrophosphate
2-methyl-1-hydroxybutylthiamine diphosphate
2-methyl-1-hydroxybutyl-thiamine diphosphate
2-methyl-1-hydroxybutyl-thiamine pyrophosphate
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:29141 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 228 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) =  0.81

 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):  155.1
       log Kow used: 0.81 (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 :   4.22E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -29.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9048  (months      )
   Biowin4 (Primary Survey Model) :   2.9484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7394
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5170
 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  ): 30.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  9.18E+017 
   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 =  19.3816 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.622 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    :  113.2
      Log Koc:  2.054 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.088E+028  hours   (1.287E+027 days)
    Half-Life from Model Lake : 3.369E+029  hours   (1.404E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.56e-021       13.2         1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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