ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-4-fluoro-3-(1-piperidinylsulfonyl)benzamide | C25H25FN2O4S

N-[4-(Benzyloxy)phenyl]-4-fluoro-3-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC25H25FN2O4S
  • Average mass468.540 Da
  • Monoisotopic mass468.151917 Da
  • ChemSpider ID1770978

More details:

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

Benzamide, 4-fluoro-N-[4-(phenylmethoxy)phenyl]-3-(1-piperidinylsulfonyl)- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-4-fluor-3-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-4-fluoro-3-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-4-fluoro-3-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]

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

ZINC03253907 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 124.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1853.01
ACD/KOC (pH 5.5): 7598.78
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1852.97
ACD/KOC (pH 7.4): 7598.63
Polar Surface Area: 84 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 352.6±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-015  (Modified Grain method)
    Subcooled liquid VP: 4.58E-012 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):  0.04973
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.455E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1846
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2010
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0882
 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):  6.11E-010 Pa (4.58E-012 mm Hg)
  Log Koa (Koawin est  ): 18.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+003 
       Octanol/air (Koa) model:  2.85E+005 
   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 =  47.8748 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.681 Hrs
   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    :  2.116E+005
      Log Koc:  5.325 

 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 = 3.230 (BCF = 1699)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.782E+011  hours   (1.993E+010 days)
    Half-Life from Model Lake : 5.217E+012  hours   (2.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00138         5.36         1000       
   Water     2.77            4.32e+003    1000       
   Soil      80.4            8.64e+003    1000       
   Sediment  16.8            3.89e+004    0          
     Persistence Time: 9.52e+003 hr

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