ChemSpider 2D Image | N~2~-(2,4-Dimethoxyphenyl)-N~2~-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)glycinamide | C25H28N2O5S

N2-(2,4-Dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)glycinamide

  • Molecular FormulaC25H28N2O5S
  • Average mass468.565 Da
  • Monoisotopic mass468.171906 Da
  • ChemSpider ID2164532

More details:

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

Acetamide, 2-[(2,4-dimethoxyphenyl)[(4-methylphenyl)sulfonyl]amino]-N-(1-phenylethyl)- [ACD/Index Name]
N2-(2,4-Dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2,4-Dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)glycinamide [ACD/IUPAC Name]
N2-(2,4-Diméthoxyphényl)-N2-[(4-méthylphényl)sulfonyl]-N-(1-phényléthyl)glycinamide [French] [ACD/IUPAC Name]
2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(1-phenylethyl)acetamide
2-{2,4-dimethoxy[(4-methylphenyl)sulfonyl]anilino}-N-(1-phenylethyl)acetamide
425611-39-8 [RN]
4354-95-4 [RN]
AC1MF88G
AGN-PC-0K8N9A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15439321 [DBID]
BAS 02184829 [DBID]
BIM-0011175.P001 [DBID]
CBMicro_011188 [DBID]
CDS1_003764 [DBID]
DivK1c_004804 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 128.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.68
    ACD/KOC (pH 5.5): 984.71
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.68
    ACD/KOC (pH 7.4): 984.71
    Polar Surface Area: 93 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 378.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-015  (Modified Grain method)
    Subcooled liquid VP: 5.53E-012 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):  0.168
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -12.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1812
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9404  (months      )
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0162
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8542
 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):  7.37E-010 Pa (5.53E-012 mm Hg)
  Log Koa (Koawin est  ): 16.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E+003 
       Octanol/air (Koa) model:  1.42E+004 
   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 = 151.7077 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 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    :  9.507E+004
      Log Koc:  4.978 

 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 = 2.754 (BCF = 567)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.675E+010  hours   (4.031E+009 days)
    Half-Life from Model Lake : 1.055E+012  hours   (4.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0126          1.69         1000       
   Water     8.91            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  8.6             1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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