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, version: 14.00

    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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