ChemSpider 2D Image | 4-{[N-(4-Fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide | C21H18FN3O4S

4-{[N-(4-Fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide

  • Molecular FormulaC21H18FN3O4S
  • Average mass427.449 Da
  • Monoisotopic mass427.100189 Da
  • ChemSpider ID1713563

More details:

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

4-{[N-(4-Fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide [ACD/IUPAC Name]
4-{[N-(4-Fluorophényl)-N-(phénylsulfonyl)glycyl]amino}benzamide [French] [ACD/IUPAC Name]
4-{[N-(4-Fluorphenyl)-N-(phenylsulfonyl)glycyl]amino}benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[[2-[(4-fluorophenyl)(phenylsulfonyl)amino]acetyl]amino]- [ACD/Index Name]
4-{[N-(Benzenesulfonyl)-N-(4-fluorophenyl)glycyl]amino}benzamide
4-{2-[Benzenesulfonyl-(4-fluoro-phenyl)-amino]-acetylamino}-benzamide
4-{2-[N-(4-FLUOROPHENYL)BENZENESULFONAMIDO]ACETAMIDO}BENZAMIDE
6493-67-0 [RN]

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: 1.664
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.16
ACD/KOC (pH 5.5): 266.20
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.16
ACD/KOC (pH 7.4): 266.20
Polar Surface Area: 118 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 297.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-016  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  18.71
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2824
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7612  (months      )
   Biowin4 (Primary Survey Model) :   3.6602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1326
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2961
 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):  9.44E-011 Pa (7.08E-013 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+004 
       Octanol/air (Koa) model:  243 
   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 =  24.4413 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.251 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    :  2.5E+004
      Log Koc:  4.398 

 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 = 1.142 (BCF = 13.86)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+011  hours   (8.309E+009 days)
    Half-Life from Model Lake : 2.175E+012  hours   (9.065E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0669          10.5         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement