ChemSpider 2D Image | temanogrel | C24H28N4O4

temanogrel

  • Molecular FormulaC24H28N4O4
  • Average mass436.504 Da
  • Monoisotopic mass436.211060 Da
  • ChemSpider ID9779281

More details:

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

3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(morpholin-4-yl)ethoxy]phenyl]benzamide
3-Methoxy-N-{3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl}benzamid [German] [ACD/IUPAC Name]
3-Methoxy-N-{3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl}benzamide [ACD/IUPAC Name]
3-Méthoxy-N-{3-(1-méthyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)éthoxy]phényl}benzamide [French] [ACD/IUPAC Name]
887936-68-7 [RN]
Benzamide, 3-methoxy-N-[3-(1-methyl-1H-pyrazol-5-yl)-4-[2-(4-morpholinyl)ethoxy]phenyl]- [ACD/Index Name]
temanogrel [INN] [USAN]
temanogrel [Spanish] [INN]
témanogrel [INN]
temanogrelum [Latin] [INN]
More...

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

9285 [DBID]
APD791 [DBID]
F42Z27575A [DBID]
UNII:F42Z27575A [DBID]
UNII-F42Z27575A [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: 556.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 121.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 3.52
    ACD/KOC (pH 5.5): 46.29
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.03
    ACD/KOC (pH 7.4): 368.38
    Polar Surface Area: 78 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 350.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  12.06
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4611
   Biowin2 (Non-Linear Model)     :   0.1605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8006  (months      )
   Biowin4 (Primary Survey Model) :   3.2799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1540
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 20.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  9.86E+007 
   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 = 269.4574 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.580 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1180
      Log Koc:  3.072 

 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 = 1.263 (BCF = 18.31)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.663E+016  hours   (2.36E+015 days)
    Half-Life from Model Lake : 6.178E+017  hours   (2.574E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.4e-008        0.953        1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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