ChemSpider 2D Image | 1-[(2,3,5,6-Tetramethylphenyl)sulfonyl]pyrrolidine | C14H21NO2S

1-[(2,3,5,6-Tetramethylphenyl)sulfonyl]pyrrolidine

  • Molecular FormulaC14H21NO2S
  • Average mass267.387 Da
  • Monoisotopic mass267.129303 Da
  • ChemSpider ID846910

More details:






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

1-[(2,3,5,6-Tetramethylphenyl)sulfonyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[(2,3,5,6-Tetramethylphenyl)sulfonyl]pyrrolidine [ACD/IUPAC Name]
1-[(2,3,5,6-Tétraméthylphényl)sulfonyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[(2,3,5,6-tetramethylphenyl)sulfonyl]- [ACD/Index Name]
1-((2,3,5,6-tetramethylphenyl)sulfonyl)pyrrolidine
1-(2,3,5,6-Tetramethyl-benzenesulfonyl)-pyrrolidine
1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
690643-34-6 [RN]
AC1LJNYR
AGN-PC-0JYUSZ
More...

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

ZINC00619676 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.3±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 494.30
    ACD/KOC (pH 5.5): 2950.94
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 494.30
    ACD/KOC (pH 7.4): 2950.94
    Polar Surface Area: 46 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 232.1±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) =  4.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  382.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-006  (Modified Grain method)
        Subcooled liquid VP: 2.2E-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):  5.884
           log Kow used: 4.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.2558 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.35E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.893E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.11  (KowWin est)
      Log Kaw used:  -4.017  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.127
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8389
       Biowin2 (Non-Linear Model)     :   0.8206
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3089  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1878  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1696
       Biowin6 (MITI Non-Linear Model):   0.0522
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2265
     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):  0.00293 Pa (2.2E-005 mm Hg)
      Log Koa (Koawin est  ): 8.127
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00102 
           Octanol/air (Koa) model:  3.29E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0356 
           Mackay model           :  0.0756 
           Octanol/air (Koa) model:  0.00262 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.2976 E-12 cm3/molecule-sec
          Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.324 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8251
          Log Koc:  3.917 
    
     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 = 2.462 (BCF = 289.7)
           log Kow used: 4.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      409.1  hours   (17.04 days)
        Half-Life from Model Lake :       4600  hours   (191.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.40  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.95  percent
        Total to Air:                0.08  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.441           12.6         1000       
       Water     16.3            900          1000       
       Soil      78.2            1.8e+003     1000       
       Sediment  4.99            8.1e+003     0          
         Persistence Time: 1.13e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement