ChemSpider 2D Image | 1-[(4-Methylphenyl)sulfonyl]pyrrolidine | C11H15NO2S

1-[(4-Methylphenyl)sulfonyl]pyrrolidine

  • Molecular FormulaC11H15NO2S
  • Average mass225.307 Da
  • Monoisotopic mass225.082352 Da
  • ChemSpider ID216383

More details:






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

1-[(4-Methylphenyl)sulfonyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]pyrrolidine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
[(4-methylphenyl)sulfonyl]pyrrolidine
[6435-78-5]
1-(4-methylbenzenesulfonyl)pyrrolidine
1-(4-methylphenyl)sulfonylpyrrolidine
1-(p-Toluenesulfonyl)pyrrole
1-(Toluene-4-sulfonyl)-pyrrolidine
More...

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

BIM-0013183.P001 [DBID]
CBMicro_013255 [DBID]
Maybridge1_001664 [DBID]
NSC61572 [DBID]
ZINC00029134 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 352.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.2±25.9 °C
Index of Refraction: 1.575
Molar Refractivity: 60.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.94
ACD/KOC (pH 5.5): 357.85
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.94
ACD/KOC (pH 7.4): 357.85
Polar Surface Area: 46 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  253.4
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.5954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1951
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3975
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 6.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  9.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  7.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7085 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1789
      Log Koc:  3.252 

 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 = 1.198 (BCF = 15.76)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      503.7  hours   (20.99 days)
    Half-Life from Model Lake :       5621  hours   (234.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.88  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.65            15.4         1000       
   Water     23.5            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 939 hr




                    

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