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ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-N~2~-(4-methoxyphenyl)-N~2~-(phenylsulfonyl)glycinamide | C23H24N2O4S

N-(3,5-Dimethylphenyl)-N2-(4-methoxyphenyl)-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC23H24N2O4S
  • Average mass424.513 Da
  • Monoisotopic mass424.145691 Da
  • ChemSpider ID939607

More details:

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

Acetamide, N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)(phenylsulfonyl)amino]- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-N2-(4-methoxyphenyl)-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-N2-(4-methoxyphenyl)-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-N2-(4-méthoxyphényl)-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[Benzenesulfonyl-(4-methoxy-phenyl)-amino]-N-(3,5-dimethyl-phenyl)-acetamide
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3,5-dimethylphenyl)acetamide
333458-31-4 [RN]
AC1LL1LP
AGN-PC-0K0JXS
AKOS000372435
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15440683 [DBID]
BAS 02202811 [DBID]
ZINC00827616 [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: 1.628
    Molar Refractivity: 117.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 186.14
    ACD/KOC (pH 5.5): 1466.75
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.14
    ACD/KOC (pH 7.4): 1466.77
    Polar Surface Area: 84 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 331.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.07E-011 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):  0.2433
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -10.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1249
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0210  (months      )
   Biowin4 (Primary Survey Model) :   3.3856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0024
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2779
 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):  4.09E-009 Pa (3.07E-011 mm Hg)
  Log Koa (Koawin est  ): 15.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  733 
       Octanol/air (Koa) model:  436 
   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 = 103.9036 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 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    :  9.25E+004
      Log Koc:  4.966 

 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 = 2.859 (BCF = 722.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+009  hours   (8.741E+007 days)
    Half-Life from Model Lake : 2.289E+010  hours   (9.536E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0375          2.47         1000       
   Water     9.8             1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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