ChemSpider 2D Image | 1-Methyl-2-pyrrolidinethione | C5H9NS

1-Methyl-2-pyrrolidinethione

  • Molecular FormulaC5H9NS
  • Average mass115.197 Da
  • Monoisotopic mass115.045570 Da
  • ChemSpider ID500313

More details:

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

10441-57-3 [RN]
1-Methyl-2-pyrrolidinethione [ACD/IUPAC Name]
1-Méthyl-2-pyrrolidinethione [French] [ACD/IUPAC Name]
1-Methyl-2-pyrrolidinthion [German] [ACD/IUPAC Name]
1-Methylpyrrolidine-2-thione
2-Pyrrolidinethione, 1-methyl- [ACD/Index Name]
[10441-57-3] [RN]
2-Pyrrolidinethione,1-methyl-
MFCD00966332
N-methylpyrrolidine-2-thione
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 151.6±23.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 45.5±22.6 °C
Index of Refraction: 1.569
Molar Refractivity: 34.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.29
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.30
Polar Surface Area: 35 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 104.2±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0756  (Modified Grain method)
    Subcooled liquid VP: 0.085 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):  6.679e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25130 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5557
   Biowin6 (MITI Non-Linear Model):   0.6932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1714
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.3 Pa (0.085 mm Hg)
  Log Koa (Koawin est  ): 3.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  5.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  4.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9113 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.77
      Log Koc:  1.032 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.62  hours   (1.484 days)
    Half-Life from Model Lake :      478.6  hours   (19.94 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.637           3.38         1000       
   Water     48.3            360          1000       
   Soil      51              720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 306 hr

Click to predict properties on the Chemicalize site


Advertisement