ChemSpider 2D Image | Tenatoprazole | C16H18N4O3S

Tenatoprazole

  • Molecular FormulaC16H18N4O3S
  • Average mass346.404 Da
  • Monoisotopic mass346.109955 Da
  • ChemSpider ID552196

More details:






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

(±)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-imidazo[4,5-b]pyridine
113712-98-4 [RN]
1H-Imidazo[4,5-b]pyridine, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- [ACD/Index Name]
5-Methoxy-2-{[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl}-1H-imidazo[4,5-b]pyridin [German] [ACD/IUPAC Name]
5-Methoxy-2-{[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl}-1H-imidazo[4,5-b]pyridine [ACD/IUPAC Name]
5-Méthoxy-2-{[(4-méthoxy-3,5-diméthyl-2-pyridinyl)méthyl]sulfinyl}-1H-imidazo[4,5-b]pyridine [French] [ACD/IUPAC Name]
5-Methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-imidazo[4,5-b]pyridin
5-Methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-imidazo[4,5-b]pyridine
5-Methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-3H-imidazo[4,5-b]pyridine
7739
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TU 199 [DBID]
C96SM5K071 [DBID]
D01920 [DBID]
TU-199 [DBID]
W663V80PX0 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 591.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.5±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.02
ACD/KOC (pH 5.5): 118.28
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 27.75
Polar Surface Area: 109 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 244.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.83E-010 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):  25.15
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -18.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8012
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9535  (months      )
   Biowin4 (Primary Survey Model) :   3.3464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0912
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6369
 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):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 21.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  1.12E+009 
   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 =  95.6462 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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    :  4000
      Log Koc:  3.602 

 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 = 1.476 (BCF = 29.91)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.01E+017  hours   (1.254E+016 days)
    Half-Life from Model Lake : 3.284E+018  hours   (1.368E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.57e-010       2.68         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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