ChemSpider 2D Image | N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-2-(4-methoxyphenyl)acetamide | C23H24N2O4S

N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-2-(4-methoxyphenyl)acetamide

  • Molecular FormulaC23H24N2O4S
  • Average mass424.513 Da
  • Monoisotopic mass424.145691 Da
  • ChemSpider ID875547

More details:

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

Benzeneacetamide, 4-methoxy-N-[4-[[methyl(phenylmethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-{4-[Benzyl(methyl)sulfamoyl]phenyl}-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-{4-[Benzyl(méthyl)sulfamoyl]phényl}-2-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-N-(4-{[methylbenzylamino]sulfonyl}phenyl)acetamide
501347-92-8 [RN]
AC1LK8OC
AGN-PC-0JZDR0
ARONIS003903
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41473597 [DBID]
ZINC00675425 [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: 1.623
    Molar Refractivity: 117.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 628.03
    ACD/KOC (pH 5.5): 3502.66
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 628.03
    ACD/KOC (pH 7.4): 3502.65
    Polar Surface Area: 84 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 333.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.59  (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: 3.06E-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):  0.4149
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.343E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0703
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0959  (months      )
   Biowin4 (Primary Survey Model) :   3.4542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2327
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8645
 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):  4.08E-009 Pa (3.06E-011 mm Hg)
  Log Koa (Koawin est  ): 17.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  735 
       Octanol/air (Koa) model:  1.5E+005 
   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 =  45.1795 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.841 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    :  7.752E+004
      Log Koc:  4.889 

 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 = 2.650 (BCF = 446.6)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+012  hours   (5.591E+010 days)
    Half-Life from Model Lake : 1.464E+013  hours   (6.099E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000216        5.68         1000       
   Water     7.98            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.55            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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