ChemSpider 2D Image | N~2~-(4-Fluorobenzyl)-N~2~-(methylsulfonyl)-N-(2-pyridinylmethyl)glycinamide | C16H18FN3O3S

N2-(4-Fluorobenzyl)-N2-(methylsulfonyl)-N-(2-pyridinylmethyl)glycinamide

  • Molecular FormulaC16H18FN3O3S
  • Average mass351.396 Da
  • Monoisotopic mass351.105286 Da
  • ChemSpider ID2415221

More details:

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

Acetamide, 2-[[(4-fluorophenyl)methyl](methylsulfonyl)amino]-N-(2-pyridinylmethyl)- [ACD/Index Name]
N2-(4-Fluorbenzyl)-N2-(methylsulfonyl)-N-(2-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(4-Fluorobenzyl)-N2-(methylsulfonyl)-N-(2-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N2-(4-Fluorobenzyl)-N2-(méthylsulfonyl)-N-(2-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-[(4-Fluoro-benzyl)-methanesulfonyl-amino]-N-pyridin-2-ylmethyl-acetamide
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(pyridin-2-ylmethyl)acetamide
2-{N-[(4-FLUOROPHENYL)METHYL]METHANESULFONAMIDO}-N-(PYRIDIN-2-YLMETHYL)ACETAMIDE
2-{N-[(4-FLUOROPHENYL)METHYL]METHANESULFONAMIDO}-N-[(PYRIDIN-2-YL)METHYL]ACETAMIDE
878422-53-8 [RN]
N2-(4-fluorobenzyl)-N2-(methylsulfonyl)-N-(pyridin-2-ylmethyl)glycinamide

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

BAS 12923014 [DBID]
ZINC04414394 [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: 1.589
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.16
    ACD/KOC (pH 5.5): 78.44
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.27
    ACD/KOC (pH 7.4): 81.31
    Polar Surface Area: 88 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 264.1±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  4.515e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3174e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -13.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7473  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2186
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0776
 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):  1.06E-006 Pa (7.97E-009 mm Hg)
  Log Koa (Koawin est  ): 14.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4861 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.72E+004
      Log Koc:  4.571 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+012  hours   (6.785E+010 days)
    Half-Life from Model Lake : 1.776E+013  hours   (7.402E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.61e-007       8.7          1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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