ChemSpider 2D Image | MFCD18430726 | C9H9NS2

MFCD18430726

  • Molecular FormulaC9H9NS2
  • Average mass195.305 Da
  • Monoisotopic mass195.017639 Da
  • ChemSpider ID242556

More details:

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

1437-99-6 [RN]
2-Thiazolidinethione, 3-phenyl- [ACD/Index Name]
3-Phenyl-1,3-thiazolidin-2-thion [German] [ACD/IUPAC Name]
3-Phenyl-1,3-thiazolidine-2-thione [ACD/IUPAC Name]
3-Phényl-1,3-thiazolidine-2-thione [French] [ACD/IUPAC Name]
3-Phenyl-2-thiazolidinethione
MFCD18430726
14432-09-8 [RN]
3-phenyl thiazolidine-2-thione

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

NSC122643 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 302.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 136.7±23.2 °C
Index of Refraction: 1.716
Molar Refractivity: 57.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 344.86
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.63
ACD/KOC (pH 7.4): 344.86
Polar Surface Area: 61 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 146.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  451.7
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6832.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.1652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3371
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 4.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  8.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.8275 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.85
      Log Koc:  1.747 

 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 = 1.112 (BCF = 12.95)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.188  hours
    Half-Life from Model Lake :      206.5  hours   (8.604 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                5.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           1.6          1000       
   Water     23.5            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 624 hr

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