ChemSpider 2D Image | N-(4-Acetamidophenyl)-N~2~-(4-ethylphenyl)-N~2~-(phenylsulfonyl)glycinamide | C24H25N3O4S

N-(4-Acetamidophenyl)-N2-(4-ethylphenyl)-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC24H25N3O4S
  • Average mass451.538 Da
  • Monoisotopic mass451.156586 Da
  • ChemSpider ID1019862

More details:

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

Acetamide, N-[4-(acetylamino)phenyl]-2-[(4-ethylphenyl)(phenylsulfonyl)amino]- [ACD/Index Name]
N-(4-Acetamidophenyl)-N2-(4-ethylphenyl)-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-N2-(4-ethylphenyl)-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-N2-(4-éthylphényl)-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N-[4-(acetylamino)phenyl]-N2-(4-ethylphenyl)-N2-(phenylsulfonyl)glycinamide
664314-76-5 [RN]
AC1LNXJK
AGN-PC-0K222B
CHEMBL1389732
HMS2530P16
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41799845 [DBID]
MLS000704918 [DBID]
SMR000230930 [DBID]
ZINC00982709 [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: 1.650
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.02
    ACD/KOC (pH 5.5): 980.30
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.03
    ACD/KOC (pH 7.4): 980.38
    Polar Surface Area: 104 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 340.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-017  (Modified Grain method)
    Subcooled liquid VP: 8.8E-014 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):  1.248
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.599E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1356
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.5435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2766
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5770
 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):  1.17E-011 Pa (8.8E-014 mm Hg)
  Log Koa (Koawin est  ): 15.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+005 
       Octanol/air (Koa) model:  1.1E+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 =  29.7574 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 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    :  2.137E+005
      Log Koc:  5.330 

 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 = 2.066 (BCF = 116.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.868E+010  hours   (2.445E+009 days)
    Half-Life from Model Lake : 6.402E+011  hours   (2.667E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.137           8.63         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  1.32            1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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