ChemSpider 2D Image | N-(4-Acetamidophenyl)-4-[(2-methylbenzyl)(methylsulfonyl)amino]benzamide | C24H25N3O4S

N-(4-Acetamidophenyl)-4-[(2-methylbenzyl)(methylsulfonyl)amino]benzamide

  • Molecular FormulaC24H25N3O4S
  • Average mass451.538 Da
  • Monoisotopic mass451.156586 Da
  • ChemSpider ID870059

More details:

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

Benzamide, N-[4-(acetylamino)phenyl]-4-[[(2-methylphenyl)methyl](methylsulfonyl)amino]- [ACD/Index Name]
N-(4-Acetamidophenyl)-4-[(2-methylbenzyl)(methylsulfonyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-4-[(2-methylbenzyl)(methylsulfonyl)amino]benzamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-4-[(2-méthylbenzyl)(méthylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
640717-20-0 [RN]
AC1LJUOJ
AGN-PC-0JZA35
CHEMBL1868286
HMS2779J06
MLS001178945
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42145157 [DBID]
ZINC00665864 [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: 1.657
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.43
    ACD/KOC (pH 5.5): 969.80
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.44
    ACD/KOC (pH 7.4): 969.85
    Polar Surface Area: 104 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 337.4±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) =  3.80

 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):  0.8216
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0180  (months      )
   Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2927
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9831
 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  ): 17.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+005 
       Octanol/air (Koa) model:  4.33E+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 =  34.0007 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.775 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    :  7.175E+004
      Log Koc:  4.856 

 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 = 2.229 (BCF = 169.5)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+012  hours   (5.918E+010 days)
    Half-Life from Model Lake : 1.549E+013  hours   (6.456E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0574          7.55         1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  1.87            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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