ChemSpider 2D Image | Soraprazan | C21H25N3O3

Soraprazan

  • Molecular FormulaC21H25N3O3
  • Average mass367.441 Da
  • Monoisotopic mass367.189606 Da
  • ChemSpider ID184746
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(7R,8R,9R)-7-(2-Methoxyethoxy)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol [ACD/IUPAC Name]
(7R,8R,9R)-7-(2-Methoxyethoxy)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol [German] [ACD/IUPAC Name]
(7R,8R,9R)-7-(2-Méthoxyéthoxy)-2,3-diméthyl-9-phényl-7,8,9,10-tétrahydroimidazo[1,2-h][1,7]naphtyridin-8-ol [French] [ACD/IUPAC Name]
(7R,8R,9R)-7-(2-METHOXYETHOXY)-2,3-DIMETHYL-9-PHENYL-7H,8H,9H,10H-IMIDAZO[1,2-H]1,7-NAPHTHYRIDIN-8-OL
261944-46-1 [RN]
5XB3671655
Imidazo[1,2-h][1,7]naphthyridin-8-ol, 7,8,9,10-tetrahydro-7-(2-methoxyethoxy)-2,3-dimethyl-9-phenyl-, (7R,8R,9R)- [ACD/Index Name]
soraprazan [French] [INN]
Soraprazan [INN]
soraprazán [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8188 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.88
    ACD/KOC (pH 5.5): 20.02
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 43.77
    ACD/KOC (pH 7.4): 466.80
    Polar Surface Area: 68 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 284.3±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) =  2.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  554.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.93E-014  (Modified Grain method)
        Subcooled liquid VP: 3.87E-012 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):  16.39
           log Kow used: 2.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  857.82 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.41E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.693E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.89  (KowWin est)
      Log Kaw used:  -18.519  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.409
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0403
       Biowin2 (Non-Linear Model)     :   0.0010
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2671  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1870  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1420
       Biowin6 (MITI Non-Linear Model):   0.0031
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9388
     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):  5.16E-010 Pa (3.87E-012 mm Hg)
      Log Koa (Koawin est  ): 21.409
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.81E+003 
           Octanol/air (Koa) model:  6.3E+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 = 266.9032 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.854 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    :  287.7
          Log Koc:  2.459 
    
     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 = 1.529 (BCF = 33.77)
           log Kow used: 2.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.515E+017  hours   (6.311E+015 days)
        Half-Life from Model Lake : 1.652E+018  hours   (6.884E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.86  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.74  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       2.09e-008       0.962        1000       
       Water     13.3            900          1000       
       Soil      86.5            1.8e+003     1000       
       Sediment  0.238           8.1e+003     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

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