ChemSpider 2D Image | 8439890 | C17H19N3O4S

8439890

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID106763

More details:






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

(4-Methoxy-6-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methyl-3-pyridinyl)methanol [German] [ACD/IUPAC Name]
(4-Methoxy-6-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methyl-3-pyridinyl)methanol [ACD/IUPAC Name]
(4-Méthoxy-6-{[(5-méthoxy-1H-benzimidazol-2-yl)sulfinyl]méthyl}-5-méthyl-3-pyridinyl)méthanol [French] [ACD/IUPAC Name]
(4-Methoxy-6-{[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methyl-3-pyridinyl)methanol [ACD/IUPAC Name]
(4-Methoxy-6-{[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methyl-3-pyridinyl)methanol [German] [ACD/IUPAC Name]
(4-Méthoxy-6-{[(6-méthoxy-1H-benzimidazol-2-yl)sulfinyl]méthyl}-5-méthyl-3-pyridinyl)méthanol [French] [ACD/IUPAC Name]
3-Pyridinemethanol, 4-methoxy-6-[[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl- [ACD/Index Name]
3-Pyridinemethanol, 4-methoxy-6-[[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl- [ACD/Index Name]
4-Methoxy-6-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methyl-3-pyridinemethanol
5'-Hydroxyomeprazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63840 [DBID]
JOT1NT1B70 [DBID]
  • Miscellaneous
    • Chemical Class:

      A sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. ChEBI CHEBI:63840

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

Density: 1.5±0.1 g/cm3
Boiling Point: 656.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.7±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 87.70
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 87.96
Polar Surface Area: 117 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 85.9±5.0 dyne/cm
Molar Volume: 249.2±5.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-017  (Modified Grain method)
    Subcooled liquid VP: 2.79E-014 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):  118.2
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8164e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -21.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.9191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1188
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0386
 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):  3.72E-012 Pa (2.79E-014 mm Hg)
  Log Koa (Koawin est  ): 23.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+005 
       Octanol/air (Koa) model:  4.6E+010 
   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 =  98.7912 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 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    :  233.8
      Log Koc:  2.369 

 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 = 0.138 (BCF = 1.374)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+020  hours   (4.178E+018 days)
    Half-Life from Model Lake : 1.094E+021  hours   (4.558E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       4.98e-009       2.6          1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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