ChemSpider 2D Image | PANTOPRAZOLE SULFONE | C16H15F2N3O5S

PANTOPRAZOLE SULFONE

  • Molecular FormulaC16H15F2N3O5S
  • Average mass399.369 Da
  • Monoisotopic mass399.070038 Da
  • ChemSpider ID169534

More details:






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

127780-16-9 [RN]
1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-
1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- [ACD/Index Name]
5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfonyl]-1h-benzimidazole
5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole
6-(Difluormethoxy)-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
6-(Difluoromethoxy)-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl}-1H-benzimidazole [ACD/IUPAC Name]
6-(Difluorométhoxy)-2-{[(3,4-diméthoxy-2-pyridinyl)méthyl]sulfonyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
PANTOPRAZOLE SULFONE
T56 BM DNJ GOYFF CSW1- BT6NJ CO1 DO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OLW375VGE9 [DBID]
UNII:OLW375VGE9 [DBID]
UNII-OLW375VGE9 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 586.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.4±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.65
ACD/KOC (pH 5.5): 560.72
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 39.96
ACD/KOC (pH 7.4): 460.55
Polar Surface Area: 112 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 274.1±3.0 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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  1387
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -15.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7986
   Biowin2 (Non-Linear Model)     :   0.9202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9281  (months      )
   Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0465
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2017
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 15.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  2.1E+003 
   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 =  41.5922 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 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    :  1.593E+004
      Log Koc:  4.202 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.592E+014  hours   (6.633E+012 days)
    Half-Life from Model Lake : 1.737E+015  hours   (7.236E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.27e-007       6.17         1000       
   Water     47.7            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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