ChemSpider 2D Image | 1-{[4-(Methylsulfanyl)phenyl]sulfonyl}pyrrolidine | C11H15NO2S2

1-{[4-(Methylsulfanyl)phenyl]sulfonyl}pyrrolidine

  • Molecular FormulaC11H15NO2S2
  • Average mass257.372 Da
  • Monoisotopic mass257.054413 Da
  • ChemSpider ID838056

More details:

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

1-{[4-(Methylsulfanyl)phenyl]sulfonyl}pyrrolidin [German] [ACD/IUPAC Name]
1-{[4-(Methylsulfanyl)phenyl]sulfonyl}pyrrolidine [ACD/IUPAC Name]
1-{[4-(Méthylsulfanyl)phényl]sulfonyl}pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[[4-(methylthio)phenyl]sulfonyl]- [ACD/Index Name]
1-(4-Methylsulfanyl-benzenesulfonyl)-pyrrolidine
1-(4-methylsulfanylphenyl)sulfonylpyrrolidine
1-[4-(METHYLSULFANYL)BENZENESULFONYL]PYRROLIDINE
1-{[4-(methylthio)phenyl]sulfonyl}pyrrolidine
575450-73-6 [RN]

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

MLS000065309 [DBID]
SDCCGMLS-0039402.P002 [DBID]
SMR000078973 [DBID]
ZINC00582545 [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: 401.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.3±29.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 68.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.54
    ACD/KOC (pH 5.5): 648.64
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.54
    ACD/KOC (pH 7.4): 648.64
    Polar Surface Area: 71 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 193.4±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-005 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):  152.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.3439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0587
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1053
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 8.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  4.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.00344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2326 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3456
      Log Koc:  3.539 

 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 = 1.239 (BCF = 17.33)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.038E+004  hours   (849 days)
    Half-Life from Model Lake : 2.224E+005  hours   (9268 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.229           13.3         1000       
   Water     18.7            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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