ChemSpider 2D Image | picoprazole | C17H17N3O3S

picoprazole

  • Molecular FormulaC17H17N3O3S
  • Average mass343.400 Da
  • Monoisotopic mass343.099060 Da
  • ChemSpider ID64358

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

1H-Benzimidazole-6-carboxylic acid, 5-methyl-2-[[(3-methyl-2-pyridinyl)methyl]sulfinyl]-, methyl ester [ACD/Index Name]
5-methyl-2-[[(3-methyl-2-pyridinyl)methyl]sulfinyl]-1H-Benzimidazole-6-carboxylic acid Methyl ester
5-Méthyl-2-{[(3-méthyl-2-pyridinyl)méthyl]sulfinyl}-1H-benzimidazole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
6-Methyl-2-(((3-methyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole-5-carboxylic Acid Methyl Ester
78090-11-6 [RN]
Methyl 5-methyl-2-{[(3-methyl-2-pyridinyl)methyl]sulfinyl}-1H-benzimidazole-6-carboxylate [ACD/IUPAC Name]
Methyl 5-methyl-2-{[(3-methylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole-6-carboxylate
Methyl 6-Methyl-2-[[(3-methyl-2-pyridyl)methyl]sulfinyl]-5-benzimidazolecarboxylate
Methyl-5-methyl-2-{[(3-methyl-2-pyridinyl)methyl]sulfinyl}-1H-benzimidazol-6-carboxylat [German] [ACD/IUPAC Name]
picoprazole [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5119 [DBID]
D05901 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 597.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.9±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 92.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.90
    ACD/KOC (pH 5.5): 404.96
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.14
    ACD/KOC (pH 7.4): 394.92
    Polar Surface Area: 104 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 80.5±5.0 dyne/cm
    Molar Volume: 243.1±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) =  3.07
    Log Kow (Exper. database match) =  2.40
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-013  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  1208
       log Kow used: 2.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (exp database)
  Log Kaw used:  -16.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2166  (months      )
   Biowin4 (Primary Survey Model) :   3.4255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0695
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3414
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  2.7E+006 
   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 =  72.6219 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 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    :  3624
      Log Koc:  3.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (expkow database)

 Volatilization from Water:
    Henry LC:  5.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.941E+015  hours   (8.087E+013 days)
    Half-Life from Model Lake : 2.117E+016  hours   (8.822E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.24e-008       3.54         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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