ChemSpider 2D Image | Apixaban | C25H25N5O4

Apixaban

  • Molecular FormulaC25H25N5O4
  • Average mass459.497 Da
  • Monoisotopic mass459.190643 Da
  • ChemSpider ID8358471

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

1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-carboxamid [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-7-oxo-6-[4-(2-oxo-1-pipéridinyl)phényl]-4,5,6,7-tétrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide [French] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
1H-Pyrazolo[3,4-c]pyridine-3-carboxamide, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]- [ACD/Index Name]
3Z9Y7UWC1J
503612-47-3 [RN]
8626
apixabanum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-562247 [DBID]
BMS-562247-01 [DBID]
D03213 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 419.8±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 70.64
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.69
ACD/KOC (pH 7.4): 70.64
Polar Surface Area: 111 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 323.4±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-018  (Modified Grain method)
    Subcooled liquid VP: 1.1E-014 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):  6.337
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -21.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3458
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8881  (months      )
   Biowin4 (Primary Survey Model) :   3.8097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0293
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2544
 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):  1.47E-012 Pa (1.1E-014 mm Hg)
  Log Koa (Koawin est  ): 23.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+006 
       Octanol/air (Koa) model:  1.45E+011 
   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 =  78.0116 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   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    :  3451
      Log Koc:  3.538 

 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 = 1.384 (BCF = 24.2)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.892E+019  hours   (2.455E+018 days)
    Half-Life from Model Lake : 6.428E+020  hours   (2.678E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       2.52e-008       3.29         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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