ChemSpider 2D Image | 3-Ethyl-1,3-thiazolidine-2-thione | C5H9NS2

3-Ethyl-1,3-thiazolidine-2-thione

  • Molecular FormulaC5H9NS2
  • Average mass147.262 Da
  • Monoisotopic mass147.017639 Da
  • ChemSpider ID242535

More details:

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

2-Thiazolidinethione, 3-ethyl- [ACD/Index Name]
3-Ethyl-1,3-thiazolidin-2-thion [German] [ACD/IUPAC Name]
3-Ethyl-1,3-thiazolidine-2-thione [ACD/IUPAC Name]
3-Éthyl-1,3-thiazolidine-2-thione [French] [ACD/IUPAC Name]
3484-90-0 [RN]
351-04-2 [RN]

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

NSC122618 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 209.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 80.2±22.6 °C
Index of Refraction: 1.630
Molar Refractivity: 42.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.42
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.42
Polar Surface Area: 61 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 118.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00265  (Modified Grain method)
    Subcooled liquid VP: 0.00723 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):  1.92e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7861e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -2.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3199
   Biowin6 (MITI Non-Linear Model):   0.4050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  0.964 Pa (0.00723 mm Hg)
  Log Koa (Koawin est  ): 3.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  4.51E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  3.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1262 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.8
      Log Koc:  1.318 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.64  hours
    Half-Life from Model Lake :      228.7  hours   (9.531 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                3.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.819           2.88         1000       
   Water     48.5            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.093           3.24e+003    0          
     Persistence Time: 253 hr

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