ChemSpider 2D Image | 5-HYDROXYLANSOPRAZOLE | C16H14F3N3O3S

5-HYDROXYLANSOPRAZOLE

  • Molecular FormulaC16H14F3N3O3S
  • Average mass385.361 Da
  • Monoisotopic mass385.070801 Da
  • ChemSpider ID7976036

More details:

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

131926-98-2 [RN]
1H-Benzimidazol-6-ol, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]- [ACD/Index Name]
2-({[3-Methyl-4-(2,2,2-trifluorethoxy)-2-pyridinyl]methyl}sulfinyl)-1H-benzimidazol-6-ol [German] [ACD/IUPAC Name]
2-({[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl}sulfinyl)-1H-benzimidazol-6-ol [ACD/IUPAC Name]
2-({[3-Méthyl-4-(2,2,2-trifluoroéthoxy)-2-pyridinyl]méthyl}sulfinyl)-1H-benzimidazol-6-ol [French] [ACD/IUPAC Name]
5-HYDROXY LANSOPRAZOLE
5-HYDROXYLANSOPRAZOLE
5-HYDROXYLANSOPRAZOLE, (R)-
1H-Benzimidazol-6-ol,2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-ol
More...

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

N5ROU3WS91 [DBID]
UNII:N5ROU3WS91 [DBID]
19SO8G9DRR [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 610.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 323.0±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.85
    ACD/KOC (pH 5.5): 238.72
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 13.79
    ACD/KOC (pH 7.4): 221.61
    Polar Surface Area: 107 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 79.1±5.0 dyne/cm
    Molar Volume: 242.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-011 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):  26.75
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -18.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1915
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5438  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9056
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 21.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  1.88E+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 = 106.7971 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.132E+004
      Log Koc:  4.616 

 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 = 1.761 (BCF = 57.64)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+017  hours   (9.464E+015 days)
    Half-Life from Model Lake : 2.478E+018  hours   (1.032E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       8.12e-010       2.4          1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement