ChemSpider 2D Image | 2-Pyrrolidinethione, 3-[(methylthio)methylene]-, (E)- | C6H9NS2

2-Pyrrolidinethione, 3-[(methylthio)methylene]-, (E)-

  • Molecular FormulaC6H9NS2
  • Average mass159.272 Da
  • Monoisotopic mass159.017639 Da
  • ChemSpider ID8165093

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-[(Methylsulfanyl)methylen]-2-pyrrolidinthion [German] [ACD/IUPAC Name]
(3E)-3-[(Methylsulfanyl)methylene]-2-pyrrolidinethione [ACD/IUPAC Name]
(3E)-3-[(Méthylsulfanyl)méthylène]-2-pyrrolidinethione [French] [ACD/IUPAC Name]
128463-44-5 [RN]
2-Pyrrolidinethione, 3-[(methylthio)methylene]-, (3E)- [ACD/Index Name]
2-Pyrrolidinethione, 3-[(methylthio)methylene]-, (E)-
(3E)-3-(methylsulfanylmethylidene)pyrrolidine-2-thione
(E)-3-(Methylthiomethylene)pyrrolidine-2-thione
(Z)-Raphanusanin
148225-27-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 243.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 101.3±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 46.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 130.80
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.36
ACD/KOC (pH 7.4): 130.81
Polar Surface Area: 69 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 129.5±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    Subcooled liquid VP: 0.000866 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):  1.611e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -4.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8819
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4110
   Biowin6 (MITI Non-Linear Model):   0.3396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1249
 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):  0.115 Pa (0.000866 mm Hg)
  Log Koa (Koawin est  ): 5.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  9.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000938 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  7.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2338 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.07
      Log Koc:  1.708 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2143  hours   (89.29 days)
    Half-Life from Model Lake : 2.348E+004  hours   (978.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.214           1.5          1000       
   Water     45.7            360          1000       
   Soil      54              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 349 hr

Click to predict properties on the Chemicalize site


Advertisement