ChemSpider 2D Image | 4-(4-Fluorobenzyl)-1-{2-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfinyl]ethyl}piperidinium | C21H24FN2O3S

4-(4-Fluorobenzyl)-1-{2-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfinyl]ethyl}piperidinium

  • Molecular FormulaC21H24FN2O3S
  • Average mass403.490 Da
  • Monoisotopic mass403.148621 Da
  • ChemSpider ID21234732
  • Charge - Charge


More details:






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

2(3H)-Benzoxazolone, 6-[[2-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]ethyl]sulfinyl]-, conjugate monoacid [ACD/Index Name]
4-(4-Fluorbenzyl)-1-{2-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfinyl]ethyl}piperidinium [German] [ACD/IUPAC Name]
4-(4-Fluorobenzyl)-1-{2-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfinyl]ethyl}piperidinium [ACD/IUPAC Name]
4-(4-Fluorobenzyl)-1-{2-[(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfinyl]éthyl}pipéridinium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 621.5±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 329.7±33.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.99
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.14
Polar Surface Area: 87 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  16.81
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8719.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -18.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2965
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3365
 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):  2.79E-008 Pa (2.09E-010 mm Hg)
  Log Koa (Koawin est  ): 22.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  3.46E+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 = 184.3139 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 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    :  3.654E+006
      Log Koc:  6.563 

 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 = 2.233 (BCF = 171)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+017  hours   (4.37E+015 days)
    Half-Life from Model Lake : 1.144E+018  hours   (4.767E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       1.26e-010       1.39         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.95e+003 hr




                    

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