ChemSpider 2D Image | Benfotiamine | C19H23N4O6PS

Benfotiamine

  • Molecular FormulaC19H23N4O6PS
  • Average mass466.448 Da
  • Monoisotopic mass466.107605 Da
  • ChemSpider ID2297665
  • Double-bond stereo - Double-bond stereo


More details:






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

6-(2-Methyl-6-amino-5-pyrimidinyl)-5-aza-5-formyl-4-methyl-3-benzoylthio-3-hexenyl Phosphate
benfotiamina [Spanish] [INN]
benfotiamine [French] [INN]
Benfotiamine [INN] [JAN] [Wiki]
Benfotiaminum [Latin] [INN]
Benzènecarbothioate de S-[(2Z)-2-{[(4-amino-2-méthyl-5-pyrimidinyl)méthyl](formyl)amino}-5-(phosphonooxy)-2-pentén-3-yle] [French] [ACD/IUPAC Name]
benzenecarbothioic acid, S-[(1Z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester [ACD/Index Name]
Benzoylthiaminmonophosphate
Bietamine
BTMP
More...

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

B9636_SIGMA [DBID]
BRN 0771326 [DBID]
CB 8088 [DBID]
D01255 [DBID]
Prestwick_68 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 745.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.0±3.0 kJ/mol
    Flash Point: 404.4±35.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -2.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 191 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 73.3±3.0 dyne/cm
    Molar Volume: 323.0±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) =  1.10
    
     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):  6.06E-011  (Modified Grain method)
        Subcooled liquid VP: 2.58E-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):  134.8
           log Kow used: 1.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.5492e+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 :   1.33E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.759E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.10  (KowWin est)
      Log Kaw used:  -26.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  27.365
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6846
       Biowin2 (Non-Linear Model)     :   0.3883
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9264  (months      )
       Biowin4 (Primary Survey Model) :   3.2082  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5723
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7707
     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):  3.44E-008 Pa (2.58E-010 mm Hg)
      Log Koa (Koawin est  ): 27.365
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  87.2 
           Octanol/air (Koa) model:  5.69E+014 
       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 = 118.8631 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.080 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       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    :  13.16
          Log Koc:  1.119 
    
     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 = 0.147 (BCF = 1.403)
           log Kow used: 1.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.33E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.507E+024  hours   (3.961E+023 days)
        Half-Life from Model Lake : 1.037E+026  hours   (4.322E+024 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       4.64e-018       1.37         1000       
       Water     41.9            1.44e+003    1000       
       Soil      58              2.88e+003    1000       
       Sediment  0.0918          1.3e+004     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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