ChemSpider 2D Image | Sabeluzole | C22H26FN3O2S


  • Molecular FormulaC22H26FN3O2S
  • Average mass415.524 Da
  • Monoisotopic mass415.172974 Da
  • ChemSpider ID53964

More details:

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

1-{4-[1,3-Benzothiazol-2-yl(methyl)amino]-1-piperidinyl}-3-(4-fluorophenoxy)-2-propanol [ACD/IUPAC Name]
1-{4-[1,3-Benzothiazol-2-yl(méthyl)amino]-1-pipéridinyl}-3-(4-fluorophénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-{4-[1,3-Benzothiazol-2-yl(methyl)amino]-1-piperidinyl}-3-(4-fluorphenoxy)-2-propanol [German] [ACD/IUPAC Name]
104383-17-7 [RN]
1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-α-[(4-fluorophenoxy)methyl]- [ACD/Index Name]

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

R 58735 [DBID]
R-58735 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 303.0±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 25.09
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 273.57
ACD/KOC (pH 7.4): 1295.13
Polar Surface Area: 77 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 322.4±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) =  4.48
    Log Kow (Exper. database match) =  4.61
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  2.888
       log Kow used: 4.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (exp database)
  Log Kaw used:  -16.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3801
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4003
 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):  3.16E-009 Pa (2.37E-011 mm Hg)
  Log Koa (Koawin est  ): 21.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  949 
       Octanol/air (Koa) model:  2.47E+008 
   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 = 354.1175 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.747 Min
   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    :  2.122E+005
      Log Koc:  5.327 

 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 = 2.200 (BCF = 158.4)
       log Kow used: 4.61 (expkow database)

 Volatilization from Water:
    Henry LC:  9.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+015  hours   (5.023E+013 days)
    Half-Life from Model Lake : 1.315E+016  hours   (5.48E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       8.69e-008       0.725        1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.85            3.89e+004    0          
     Persistence Time: 8.72e+003 hr


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