ChemSpider 2D Image | N~2~-(3-Acetylphenyl)-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}-N~2~-(methylsulfonyl)glycinamide | C21H26N2O4S2

N2-(3-Acetylphenyl)-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC21H26N2O4S2
  • Average mass434.572 Da
  • Monoisotopic mass434.133392 Da
  • ChemSpider ID2251518

More details:

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

Acetamide, 2-[(3-acetylphenyl)(methylsulfonyl)amino]-N-[2-[[(2-methylphenyl)methyl]thio]ethyl]- [ACD/Index Name]
N2-(3-Acetylphenyl)-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-(3-Acetylphenyl)-N-{2-[(2-methylbenzyl)sulfanyl]ethyl}-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(3-Acétylphényl)-N-{2-[(2-méthylbenzyl)sulfanyl]éthyl}-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[(3-Acetyl-phenyl)-methanesulfonyl-amino]-N-[2-(2-methyl-benzylsulfanyl)-ethyl]-acetamide
2-[N-(3-ACETYLPHENYL)METHANESULFONAMIDO]-N-(2-{[(2-METHYLPHENYL)METHYL]SULFANYL}ETHYL)ACETAMIDE
N2-(3-acetylphenyl)-N1-{2-[(2-methylbenzyl)thio]ethyl}-N2-(methylsulfonyl)glycinamide

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: 1.603
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.55
ACD/KOC (pH 5.5): 783.77
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.55
ACD/KOC (pH 7.4): 783.77
Polar Surface Area: 117 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 342.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-014  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  8.858
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.4142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0873  (months      )
   Biowin4 (Primary Survey Model) :   3.3354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1358
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3474
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 16.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  8.63E+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 =  47.4047 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8189
      Log Koc:  3.913 

 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 = 0.555 (BCF = 3.586)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.344E+012  hours   (1.393E+011 days)
    Half-Life from Model Lake : 3.648E+013  hours   (1.52E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.000155        5.41         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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