ChemSpider 2D Image | Pamicogrel | C25H24N2O4S

Pamicogrel

  • Molecular FormulaC25H24N2O4S
  • Average mass448.534 Da
  • Monoisotopic mass448.145691 Da
  • ChemSpider ID59280

More details:

Featured data source
The Merck Index Online

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

{2-[4,5-Bis(4-méthoxyphényl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
101001-34-7 [RN]
1H-Pyrrole-1-acetic acid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, ethyl ester [ACD/Index Name]
2-[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-1H-pyrrole-1-acetic acid ethyl ester
Ethyl {2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate [ACD/IUPAC Name]
Ethyl 2-[4,5-bis(p-methoxyphenyl)-2-thiazolyl]pyrrole-1-acetate
ethyl 2-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetate
Ethyl-{2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrrol-1-yl}acetat [German] [ACD/IUPAC Name]
kb3022
Pamicogrel [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

398FD8EDAL [DBID]
7174 [DBID]
D01090 [DBID]
KB 3022 [DBID]
KB-3022 [DBID]
KBT 3022 [DBID]
KBT-3022 [DBID]
TO-192 [DBID]
UNII:398FD8EDAL [DBID]
UNII-398FD8EDAL [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 600.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 316.8±34.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3512.11
    ACD/KOC (pH 5.5): 12003.99
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3517.35
    ACD/KOC (pH 7.4): 12021.92
    Polar Surface Area: 91 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 364.8±7.0 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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  0.01361
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -13.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2319  (months      )
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1275
 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):  8.24E-009 Pa (6.18E-011 mm Hg)
  Log Koa (Koawin est  ): 19.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  364 
       Octanol/air (Koa) model:  7.08E+006 
   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 = 203.6104 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.161E+006
      Log Koc:  6.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.852 (BCF = 7111)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+012  hours   (7.499E+010 days)
    Half-Life from Model Lake : 1.963E+013  hours   (8.18E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       4.76e-005       1.26         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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