ChemSpider 2D Image | Eribaxaban | C24H22ClFN4O4

Eribaxaban

  • Molecular FormulaC24H22ClFN4O4
  • Average mass484.907 Da
  • Monoisotopic mass484.131348 Da
  • ChemSpider ID9809202
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,4R)-N1-(4-Chlorophenyl)-N2-[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phenyl]-4-methoxy-1,2-pyrrolidinedicarboxamide [ACD/IUPAC Name]
(2R,4R)-N1-(4-Chlorophényl)-N2-[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phényl]-4-méthoxy-1,2-pyrrolidinedicarboxamide [French] [ACD/IUPAC Name]
(2R,4R)-N1-(4-Chlorphenyl)-N2-[2-fluor-4-(2-oxo-1(2H)-pyridinyl)phenyl]-4-methoxy-1,2-pyrrolidindicarboxamid [German] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxamide, N1-(4-chlorophenyl)-N2-[2-fluoro-4-(2-oxo-1(2H)-pyridinyl)phenyl]-4-methoxy-, (2R,4R)- [ACD/Index Name]
536748-46-6 [RN]
5FCH6YDY7Z
eribaxaban [Latin] [INN]
Eribaxaban [INN] [USAN]
eribaxabán [Spanish] [INN]
éribaxaban [French] [INN]
More...

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

8935 [DBID]
PD 348,292 [DBID]
230 [DBID]
PD-0348292 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-( 2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. ChEBI CHEBI:140420
      A member of the class of pyrrolidines that is (2R,4R)-N1-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide ; in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-( 2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that target; s activated factor Xa in the coagulation cascade. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140420

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

Density: 1.4±0.1 g/cm3
Boiling Point: 777.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 423.8±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.99
ACD/KOC (pH 5.5): 253.12
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.99
ACD/KOC (pH 7.4): 253.11
Polar Surface Area: 91 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 335.4±5.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-017  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  74.61
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.079E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -20.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4028
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3052
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1620
 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):  1.05E-011 Pa (7.88E-014 mm Hg)
  Log Koa (Koawin est  ): 21.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+005 
       Octanol/air (Koa) model:  7.93E+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 =  74.2770 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  2.284E+004
      Log Koc:  4.359 

 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 = 0.273 (BCF = 1.873)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.343E+018  hours   (3.893E+017 days)
    Half-Life from Model Lake : 1.019E+020  hours   (4.247E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.82e-008       3.14         1000       
   Water     42.8            4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.84e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement