ChemSpider 2D Image | Rivaroxaban | C19H18ClN3O5S

Rivaroxaban

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID8051086
  • defined stereocentres - 1 of 1 defined stereocentres


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

2-Thiophenecarboxamide, 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]- [ACD/Index Name]
366789-02-8 [RN]
5-Chlor-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chlor-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophen-2-carboxamid
5-Chloro-N-(((5S)-2-oxo-3-(4-(3-oxomorpholin-4-yl)phenyl)-1,3-oxazolidin-5-yl)methyl)thiophene-2-carboxamide
5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phényl]-1,3-oxazolidin-5-yl}méthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
5-Chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAY 59-7939 [DBID]
BAY-59-7939 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 732.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.42
ACD/KOC (pH 5.5): 235.02
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.42
ACD/KOC (pH 7.4): 235.03
Polar Surface Area: 116 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 298.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-016  (Modified Grain method)
    Subcooled liquid VP: 6.82E-013 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):  25.05
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -15.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5101
   Biowin2 (Non-Linear Model)     :   0.0968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8655  (months      )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1771
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9464
 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):  9.09E-011 Pa (6.82E-013 mm Hg)
  Log Koa (Koawin est  ): 17.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+004 
       Octanol/air (Koa) model:  9.62E+004 
   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 =  62.0313 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.069 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    :  418.5
      Log Koc:  2.622 

 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 = 0.980 (BCF = 9.551)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+014  hours   (5.384E+012 days)
    Half-Life from Model Lake :  1.41E+015  hours   (5.873E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000178        4.14         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.098           1.3e+004     0          
     Persistence Time: 2.07e+003 hr




                    

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