ChemSpider 2D Image | 4,4-Dimethyl-1,3-thiazolidine-2-thione | C5H9NS2

4,4-Dimethyl-1,3-thiazolidine-2-thione

  • Molecular FormulaC5H9NS2
  • Average mass147.262 Da
  • Monoisotopic mass147.017639 Da
  • ChemSpider ID2272694

More details:

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

2-Thiazolidinethione, 4,4-dimethyl- [ACD/Index Name]
4,4-Dimethyl-1,3-thiazolidin-2-thion [German] [ACD/IUPAC Name]
4,4-Dimethyl-1,3-thiazolidine-2-thione [ACD/IUPAC Name]
4,4-Diméthyl-1,3-thiazolidine-2-thione [French] [ACD/IUPAC Name]
1908-88-9 [RN]
4,4-Dimethyl-2-thiazolidinethione
4,4-Dimethylthiazolidine-2-thione
MFCD18451396

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

AIDS041369 [DBID]
AIDS-041369 [DBID]
NCIOpen2_000592 [DBID]
NSC147241 [DBID]
NSC74517 [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: 195.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 72.1±22.6 °C
Index of Refraction: 1.615
Molar Refractivity: 41.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.71
ACD/KOC (pH 5.5): 150.15
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.71
ACD/KOC (pH 7.4): 150.16
Polar Surface Area: 69 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 120.1±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)
    Subcooled liquid VP: 0.0043 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):  3.338e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9983e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.023E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -2.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.5508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.3470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2227
 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):  0.573 Pa (0.0043 mm Hg)
  Log Koa (Koawin est  ): 3.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-006 
       Octanol/air (Koa) model:  3.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  3.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7695 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.6
      Log Koc:  1.314 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.44  hours
    Half-Life from Model Lake :      302.9  hours   (12.62 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.65            3.63         1000       
   Water     54.4            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 409 hr

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