ChemSpider 2D Image | 2-Pyrrolidinethione | C4H7NS

2-Pyrrolidinethione

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID2055633

More details:






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

2-Pyrrolidinethione [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrrolidinethione [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrrolidinthion [German] [ACD/IUPAC Name]
Pyrrolidine-2-thione
[2295-35-4]
2295-35-4 [RN]
2-AZACYCLOPENTANTHIONE
2-Pyrrolethione, tetrahydro-,
2-Pyrrolethione, tetrahydro-, (Z)-
cis-2-Pyrrolidinethione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04276948 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 144.7±23.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 41.3±22.6 °C
Index of Refraction: 1.575
Molar Refractivity: 29.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.00
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.01
Polar Surface Area: 44 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 88.6±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) =  0.02
    Log Kow (Exper. database match) =  -0.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0436  (Modified Grain method)
    Subcooled liquid VP: 0.0562 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):  1.28e+005
       log Kow used: -0.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (exp database)
  Log Kaw used:  -3.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9095
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5970
   Biowin6 (MITI Non-Linear Model):   0.7686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0918
 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):  7.49 Pa (0.0562 mm Hg)
  Log Koa (Koawin est  ): 3.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  6.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-005 
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  5.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6465 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.667
      Log Koc:  0.938 

 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: -0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.15  hours   (3.006 days)
    Half-Life from Model Lake :      871.4  hours   (36.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.595           3.58         1000       
   Water     48.3            360          1000       
   Soil      51              720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 321 hr




                    

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