ChemSpider 2D Image | N-{2-[(4-Methylphenyl)sulfanyl]ethyl}-1-(phenylsulfonyl)prolinamide | C20H24N2O3S2

N-{2-[(4-Methylphenyl)sulfanyl]ethyl}-1-(phenylsulfonyl)prolinamide

  • Molecular FormulaC20H24N2O3S2
  • Average mass404.546 Da
  • Monoisotopic mass404.122833 Da
  • ChemSpider ID530963

More details:

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

2-Pyrrolidinecarboxamide, N-[2-[(4-methylphenyl)thio]ethyl]-1-(phenylsulfonyl)- [ACD/Index Name]
N-{2-[(4-Methylphenyl)sulfanyl]ethyl}-1-(phenylsulfonyl)prolinamid [German] [ACD/IUPAC Name]
N-{2-[(4-Methylphenyl)sulfanyl]ethyl}-1-(phenylsulfonyl)prolinamide [ACD/IUPAC Name]
N-{2-[(4-Méthylphényl)sulfanyl]éthyl}-1-(phénylsulfonyl)prolinamide [French] [ACD/IUPAC Name]
1-(benzenesulfonyl)-N-[2-(4-methylphenyl)sulfanylethyl]pyrrolidine-2-carboxamide
1-(benzenesulfonyl)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}pyrrolidine-2-carboxamide
1-Benzenesulfonyl-pyrrolidine-2-carboxylic acid (2-p-tolylsulfanyl-ethyl)-amide
496938-16-0 [RN]
MFCD02934422
N-(2-[(4-Methylphenyl)sulfanyl]ethyl)-1-(phenylsulfonyl)-2-pyrrolidinecarboxamide
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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: 1.644
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 447.03
ACD/KOC (pH 5.5): 2746.07
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 447.03
ACD/KOC (pH 7.4): 2746.07
Polar Surface Area: 100 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 306.5±5.0 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  6.279
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.908E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9479
   Biowin2 (Non-Linear Model)     :   0.9115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1981  (months      )
   Biowin4 (Primary Survey Model) :   3.4059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0789
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0129
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 14.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  235 
   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 =  56.3953 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.276 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    :  2.766E+005
      Log Koc:  5.442 

 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 = 1.698 (BCF = 49.93)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.579E+010  hours   (1.491E+009 days)
    Half-Life from Model Lake : 3.905E+011  hours   (1.627E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0022          4.55         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.337           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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