ChemSpider 2D Image | MFCD08063665 | C16H14F3N3O3S

MFCD08063665

  • Molecular FormulaC16H14F3N3O3S
  • Average mass385.361 Da
  • Monoisotopic mass385.070801 Da
  • ChemSpider ID8560827

More details:

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

131926-99-3 [RN]
1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfonyl]- [ACD/Index Name]
2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfonyl)-1H-benzo[d]imidazole
2-({[3-Methyl-4-(2,2,2-trifluorethoxy)-2-pyridinyl]methyl}sulfonyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-({[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl}sulfonyl)-1H-benzimidazole [ACD/IUPAC Name]
2-({[3-Méthyl-4-(2,2,2-trifluoroéthoxy)-2-pyridinyl]méthyl}sulfonyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfonyl]-1H-benzimidazole
Lansoprazole Related Compound A
LANSOPRAZOLE SULFONE
MFCD08063665
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A62FAW18P1 [DBID]
UNII:A62FAW18P1 [DBID]
UNII-A62FAW18P1 [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: 555.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.8±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 88.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.80
    ACD/KOC (pH 5.5): 1049.03
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.39
    ACD/KOC (pH 7.4): 1045.37
    Polar Surface Area: 93 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 264.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-009 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):  97.52
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0757
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4875  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1360
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7295
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  71.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9521 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.049E+004
      Log Koc:  4.484 

 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 = 0.731 (BCF = 5.385)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+011  hours   (7.825E+009 days)
    Half-Life from Model Lake : 2.049E+012  hours   (8.536E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       4.26e-005       9.18         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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