ChemSpider 2D Image | 4-({N-(4-Fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamide | C23H22FN3O4S

4-({N-(4-Fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamide

  • Molecular FormulaC23H22FN3O4S
  • Average mass455.502 Da
  • Monoisotopic mass455.131500 Da
  • ChemSpider ID1115322

More details:

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

4-({N-(4-Fluorbenzyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({N-(4-Fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamide [ACD/IUPAC Name]
4-({N-(4-Fluorobenzyl)-N-[(4-méthylphényl)sulfonyl]glycyl}amino)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[2-[[(4-fluorophenyl)methyl][(4-methylphenyl)sulfonyl]amino]acetyl]amino]- [ACD/Index Name]
4-(2-{N-[(4-FLUOROPHENYL)METHYL]4-METHYLBENZENESULFONAMIDO}ACETAMIDO)BENZAMIDE
4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
4-{2-[(4-Fluoro-benzyl)-(toluene-4-sulfonyl)-amino]-acetylamino}-benzamide
593257-16-0 [RN]

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

ZINC01162896 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 119.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.11
    ACD/KOC (pH 5.5): 1110.01
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.11
    ACD/KOC (pH 7.4): 1110.01
    Polar Surface Area: 118 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 332.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.7E-013 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):  9.782
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.475E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1957
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2386
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7979
 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):  2.27E-011 Pa (1.7E-013 mm Hg)
  Log Koa (Koawin est  ): 16.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  8.65E+003 
   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 =  32.7196 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.923 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    :  5.496E+004
      Log Koc:  4.740 

 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 = 1.237 (BCF = 17.25)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.433E+012  hours   (2.264E+011 days)
    Half-Life from Model Lake : 5.927E+013  hours   (2.47E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.00735         7.85         1000       
   Water     12.2            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.57e+003 hr

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