ChemSpider 2D Image | 1-Benzyl-2-pyrrolidinethione | C11H13NS

1-Benzyl-2-pyrrolidinethione

  • Molecular FormulaC11H13NS
  • Average mass191.293 Da
  • Monoisotopic mass191.076874 Da
  • ChemSpider ID9270586

More details:

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

1-Benzyl-2-pyrrolidinethione [ACD/IUPAC Name]
1-Benzyl-2-pyrrolidinethione [French] [ACD/IUPAC Name]
1-Benzyl-2-pyrrolidinthion [German] [ACD/IUPAC Name]
2-Pyrrolidinethione, 1-(phenylmethyl)- [ACD/Index Name]
17642-88-5 [RN]
1-benzyl-2-pyrrolidinethione(WXC06895)
1-benzylpyrrolidine-2-thione
MFCD00462605
N1(C(=S)CCC1)Cc1ccccc1

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 303.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.4±25.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.82
    ACD/KOC (pH 5.5): 273.54
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.82
    ACD/KOC (pH 7.4): 273.59
    Polar Surface Area: 35 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 165.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  1078
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9947
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.2839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3581
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 6.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  2.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1777 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  453.6
      Log Koc:  2.657 

 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 = 0.790 (BCF = 6.166)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      552.3  hours   (23.01 days)
    Half-Life from Model Lake :       6141  hours   (255.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  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       0.187           2.91         1000       
   Water     32.4            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 771 hr

    Click to predict properties on the Chemicalize site


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