ChemSpider 2D Image | OMEPRAZOLE-N-OXIDE | C17H19N3O4S

OMEPRAZOLE-N-OXIDE

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID9167248

More details:






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

176219-04-8 [RN]
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl]- [ACD/Index Name]
5-Methoxy-2-{[(4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
5-Methoxy-2-{[(4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl}-1H-benzimidazole [ACD/IUPAC Name]
5-Méthoxy-2-{[(4-méthoxy-3,5-diméthyl-1-oxydo-2-pyridinyl)méthyl]sulfinyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
OMEPRAZOLE-N-OXIDE
1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-1-oxido-2-pyridinyl)methyl]sulfinyl]-
4-Methoxy-2-(((5-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,5-dimethylpyridine 1-oxide
4-methoxy-2-((5-methoxy-1H-benzo[d]imidazol-2-ylsulfinyl)methyl)-3,5-dimethylpyridine1-oxide
4-METHOXY-2-[(5-METHOXY-3H-1,3-BENZODIAZOL-2-YLSULFINYL)METHYL]-3,5-DIMETHYLPYRIDIN-1-IUM-1-OLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H3W21KSG6H [DBID]
UNII:H3W21KSG6H [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 697.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.6±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 72.87
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 70.38
Polar Surface Area: 109 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 256.8±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-015  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  16.81
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2030.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9482
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1323  (months      )
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0853
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 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):  3.28E-010 Pa (2.46E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7862 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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    :  6613
      Log Koc:  3.820 

 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 = 1.546 (BCF = 35.17)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.929E+012  hours   (2.887E+011 days)
    Half-Life from Model Lake : 7.559E+013  hours   (3.15E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000547        2.68         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.232           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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