ChemSpider 2D Image | Pantoprazole Related Compound C | C8H6F2N2OS

Pantoprazole Related Compound C

  • Molecular FormulaC8H6F2N2OS
  • Average mass216.208 Da
  • Monoisotopic mass216.016891 Da
  • ChemSpider ID4241732

More details:






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

2H-Benzimidazole-2-thione, 5-(difluoromethoxy)-1,3-dihydro- [ACD/Index Name]
417-780-7 [EINECS]
5-(Difluormethoxy)-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-(Difluoromethoxy)-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-(Difluorométhoxy)-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
5-(Difluoromethoxy)-1H-benzo[d]imidazole-2-thiol [ACD/IUPAC Name]
5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole [ACD/IUPAC Name]
5-(Difluoromethoxy)-2-mercaptobenzimidazole
97963-62-7 [RN]
More...

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

39P59C89NV [DBID]
542210_ALDRICH [DBID]
AN-829/25059002 [DBID]
CCRIS 4693 [DBID]
UNII:39P59C89NV [DBID]
UNII-39P59C89NV [DBID]
ZINC02584056 [DBID]
ZINC03882895 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 360.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.1±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.87
Polar Surface Area: 77 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 143.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-006  (Modified Grain method)
    Subcooled liquid VP: 9.4E-005 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):  879.6
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -5.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8184  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0059
 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):  0.0125 Pa (9.4E-005 mm Hg)
  Log Koa (Koawin est  ): 7.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  9.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00857 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.000729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1046 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.45
      Log Koc:  1.638 

 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 = 0.754 (BCF = 5.675)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+004  hours   (702 days)
    Half-Life from Model Lake : 1.839E+005  hours   (7664 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0702          1.28         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 823 hr




                    

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