ChemSpider 2D Image | Fursultiamine | C17H26N4O3S2

Fursultiamine

  • Molecular FormulaC17H26N4O3S2
  • Average mass398.543 Da
  • Monoisotopic mass398.144623 Da
  • ChemSpider ID2273321
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

2311
Adventan
Alinamin-F
Benlipoid
Bevitol Lipophil
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(1E)-4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]- [ACD/Index Name]
Fursultiamine [Wiki]
Fursultiamine, (R)-
Fursultiamine, (S)-
Judolor
More...

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

05J61265PX [DBID]
UNII:05J61265PX [DBID]
5591QCH3FL [DBID]
AIDS085907 [DBID]
AIDS-085907 [DBID]
BRN 0052964 [DBID]
D03319 [DBID]
S0CVT515BE [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 174.33
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.34
ACD/KOC (pH 7.4): 320.59
Polar Surface Area: 152 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 305.3±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-014  (Modified Grain method)
    MP  (exp database):  132 dec deg C
    Subcooled liquid VP: 9.88E-013 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):  204.7
       log Kow used: 1.39 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -21.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4003
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2057  (months      )
   Biowin4 (Primary Survey Model) :   3.4210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1277
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9308
 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):  1.32E-010 Pa (9.88E-013 mm Hg)
  Log Koa (Koawin est  ): 22.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  6.7E+009 
   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 = 349.7975 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.016 Min
   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    :  20.89
      Log Koc:  1.320 

 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 = -0.283 (BCF = 0.5217)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+019  hours   (2.214E+018 days)
    Half-Life from Model Lake : 5.796E+020  hours   (2.415E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.44e-011       0.613        1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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