ChemSpider 2D Image | Riociguat | C20H19FN8O2

Riociguat

  • Molecular FormulaC20H19FN8O2
  • Average mass422.416 Da
  • Monoisotopic mass422.161499 Da
  • ChemSpider ID9479719

More details:

Featured data source
The Merck Index Online

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

{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}méthylcarbamate de méthyle [French] [ACD/IUPAC Name]
625115-55-1 [RN]
Adempas
BAY 63-2521
Carbamic acid, N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-methyl-, methyl ester [ACD/Index Name]
Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}methylcarbamate [ACD/IUPAC Name]
Methyl-{4,6-diamino-2-[1-(2-fluorbenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}methylcarbamat [German] [ACD/IUPAC Name]
riociguat [French] [INN]
riociguat [Spanish] [INN]
Riociguat [INN] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8857 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 567.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.8±30.1 °C
    Index of Refraction: 1.720
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.64
    ACD/KOC (pH 5.5): 384.18
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.65
    ACD/KOC (pH 7.4): 384.27
    Polar Surface Area: 138 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 279.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-014  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  284.4
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -22.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6515
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8834
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5540
 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):  3.21E-009 Pa (2.41E-011 mm Hg)
  Log Koa (Koawin est  ): 23.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  934 
       Octanol/air (Koa) model:  1.65E+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 = 265.1475 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.045 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    :  4.902E+004
      Log Koc:  4.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.737E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.264E+016  years  
  Kb Half-Life at pH 7: 1.264E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.105 (BCF = 1.273)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.942E+021  hours   (1.226E+020 days)
    Half-Life from Model Lake :  3.21E+022  hours   (1.337E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.23e-013       0.968        1000       
   Water     46.4            4.32e+003    1000       
   Soil      53.5            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.72e+003 hr

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