ChemSpider 2D Image | (S)-Prasugrel | C20H20FNO3S

(S)-Prasugrel

  • Molecular FormulaC20H20FNO3S
  • Average mass373.441 Da
  • Monoisotopic mass373.114807 Da
  • ChemSpider ID21235571

More details:






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

(S)-Prasugrel
5-[(1S)-2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate [ACD/IUPAC Name]
5-[(1S)-2-Cyclopropyl-1-(2-fluorphenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 5-[(1S)-2-cyclopropyl-1-(2-fluorophényl)-2-oxoéthyl]-4,5,6,7-tétrahydrothiéno[3,2-c]pyridin-2-yle [French] [ACD/IUPAC Name]
Ethanone, 2-[2-(acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)-, (2S)- [ACD/Index Name]
Prasugrel [Wiki]
150322-43-3 [RN]
Pharmakon1600-01502325
UNII-34K66TBT99

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.20
ACD/KOC (pH 5.5): 1604.56
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.15
ACD/KOC (pH 7.4): 1626.90
Polar Surface Area: 75 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 277.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-009  (Modified Grain method)
    Subcooled liquid VP: 5.04E-007 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):  53.34
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  464.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -8.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2645
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8299  (months      )
   Biowin4 (Primary Survey Model) :   3.2411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1360
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5212
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.9551 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.749 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.37E+004
      Log Koc:  4.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.942 (BCF = 87.55)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.662E+007  hours   (1.526E+006 days)
    Half-Life from Model Lake : 3.994E+008  hours   (1.664E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000463        0.362        1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.69            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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