ChemSpider 2D Image | 1-methanesulfonylpyrrolidine | C5H11NO2S

1-methanesulfonylpyrrolidine

  • Molecular FormulaC5H11NO2S
  • Average mass149.211 Da
  • Monoisotopic mass149.051056 Da
  • ChemSpider ID3039703

More details:

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

1-(Methylsulfonyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(Methylsulfonyl)pyrrolidine [ACD/IUPAC Name]
1-(Méthylsulfonyl)pyrrolidine [French] [ACD/IUPAC Name]
1-methanesulfonylpyrrolidine
51599-68-9 [RN]
Pyrrolidine, 1-(methylsulfonyl)- [ACD/Index Name]
(methylsulfonyl)pyrrolidin
1-(METHYLSULFONYL)-PYRROLIDINE
1-Methanesulfonyl-pyrrolidine
1-methylsulfonylpyrrolidine
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 237.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.5±22.6 °C
Index of Refraction: 1.513
Molar Refractivity: 35.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 37.22
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.22
Polar Surface Area: 46 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 119.3±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0255  (Modified Grain method)
    Subcooled liquid VP: 0.0414 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):  3.015e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0506e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -3.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.7089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.3066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  5.52 Pa (0.0414 mm Hg)
  Log Koa (Koawin est  ): 3.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-007 
       Octanol/air (Koa) model:  2.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-005 
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  1.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5451 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.49
      Log Koc:  1.658 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      91.66  hours   (3.819 days)
    Half-Life from Model Lake :       1102  hours   (45.93 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             15.5         1000       
   Water     46.6            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 333 hr

Click to predict properties on the Chemicalize site


Advertisement