ChemSpider 2D Image | Acefurtiamine | C21H24N4O7S

Acefurtiamine

  • Molecular FormulaC21H24N4O7S
  • Average mass476.503 Da
  • Monoisotopic mass476.136566 Da
  • ChemSpider ID2300987
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-3-(2-furoylsulfanyl)-3-penten-1-yl acetoxyacetate [ACD/IUPAC Name]
(3E)-4-{[(4-Amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino}-3-(2-furoylsulfanyl)-3-penten-1-yl-acetoxyacetat [German] [ACD/IUPAC Name]
Acefurtiamine [INN]
Acetic acid, 2-(acetyloxy)-, (3E)-4-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-3-[(2-furanylcarbonyl)thio]-3-penten-1-yl ester [ACD/Index Name]
Acétoxyacétate de (3E)-4-{[(4-amino-2-méthyl-5-pyrimidinyl)méthyl](formyl)amino}-3-(2-furoylsulfanyl)-3-pentén-1-yle [French] [ACD/IUPAC Name]
10072-48-7 [RN]
Acefurtiamina
Acefurtiaminum
S-Ester of Thio-2-furoic acid with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide O-glycolate acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.4±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 80.35
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.19
ACD/KOC (pH 7.4): 142.43
Polar Surface Area: 180 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 353.3±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  190.4
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8447e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.520E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -20.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1626  (months      )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1186
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5079
 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):  9.64E-009 Pa (7.23E-011 mm Hg)
  Log Koa (Koawin est  ): 21.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  311 
       Octanol/air (Koa) model:  2.62E+008 
   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 = 132.5178 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  92.49
      Log Koc:  1.966 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.939E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.928  hours  
  Kb Half-Life at pH 7:       4.137  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.889E+018  hours   (3.287E+017 days)
    Half-Life from Model Lake : 8.606E+019  hours   (3.586E+018 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       3.84e-011       1.27         1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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