ChemSpider 2D Image | (R)-4-Phenylthiazolidine-2-thione | C9H9NS2

(R)-4-Phenylthiazolidine-2-thione

  • Molecular FormulaC9H9NS2
  • Average mass195.305 Da
  • Monoisotopic mass195.017639 Da
  • ChemSpider ID9696036

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-Phenyl-1,3-thiazolidin-2-thion [German] [ACD/IUPAC Name]
(4R)-4-Phenyl-1,3-thiazolidine-2-thione [ACD/IUPAC Name]
(4R)-4-Phényl-1,3-thiazolidine-2-thione [French] [ACD/IUPAC Name]
(R)-4-Phenylthiazolidine-2-thione
110199-18-3 [RN]
2-Thiazolidinethione, 4-phenyl-, (4R)- [ACD/Index Name]
MFCD06658215 [MDL number]
(4R)-4-phenylthiazolidine-2-thione
(R)-(-)-4-Phenyl-1,3-thiazolidine-2-thione
(R)-4-PHENYL-1,3-THIAZOLIDINE-2-THIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05802_FLUKA [DBID]
CCRIS 4693 [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: 322.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 148.7±28.7 °C
    Index of Refraction: 1.700
    Molar Refractivity: 57.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.28
    ACD/KOC (pH 5.5): 463.92
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.28
    ACD/KOC (pH 7.4): 463.92
    Polar Surface Area: 69 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 64.0±5.0 dyne/cm
    Molar Volume: 148.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-006  (Modified Grain method)
    Subcooled liquid VP: 7.25E-005 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):  1821
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.610E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.752
      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)    :   0.1387
   Biowin6 (MITI Non-Linear Model):   0.1688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 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):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 5.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  1.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2635 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.4
      Log Koc:  2.515 

 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 = 0.566 (BCF = 3.685)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      434.3  hours   (18.1 days)
    Half-Life from Model Lake :       4855  hours   (202.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           2.88         1000       
   Water     38.9            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 686 hr

    Click to predict properties on the Chemicalize site


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