ChemSpider 2D Image | Ilaprazole | C19H18N4O2S

Ilaprazole

  • Molecular FormulaC19H18N4O2S
  • Average mass366.437 Da
  • Monoisotopic mass366.115051 Da
  • ChemSpider ID185839

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

1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)- [ACD/Index Name]
2-{[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-{[(4-Méthoxy-3-méthyl-2-pyridinyl)méthyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
Ilaprazole [INN] [Wiki]
172152-36-2 [RN]
2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-5-pyrrol-1-yl-3h-benzoimidazole
2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-6-(1H-pyrrol-1-yl)-1H-Benzimidazole
2-{[(4-methoxy-3-methylpyridin-2-yl)methyl]sulfinyl}-5-(1H-pyrrol-1-yl)-1H-benzimidazole
2-{[(4-METHOXY-3-METHYLPYRIDIN-2-YL)METHYL]SULFINYL}-6-(1H-PYRROL-1-YL)-1H-BENZIMIDAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IY-81149 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 651.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.5±34.3 °C
Index of Refraction: 1.710
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.53
ACD/KOC (pH 5.5): 356.36
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 24.24
ACD/KOC (pH 7.4): 325.61
Polar Surface Area: 92 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 263.1±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  5.923
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -20.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6051
   Biowin2 (Non-Linear Model)     :   0.2675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0422  (months      )
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1561
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3376
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 24.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  5.55E+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 = 199.2549 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.961E+004
      Log Koc:  4.843 

 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 = 1.933 (BCF = 85.62)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.933E+019  hours   (1.639E+018 days)
    Half-Life from Model Lake :  4.29E+020  hours   (1.788E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.52e-011       1.29         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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