ChemSpider 2D Image | 4-thiazolidinone, 2-[(4-phenyl-2-thiazolyl)imino]-, (2E)- | C12H9N3OS2

4-thiazolidinone, 2-[(4-phenyl-2-thiazolyl)imino]-, (2E)-

  • Molecular FormulaC12H9N3OS2
  • Average mass275.349 Da
  • Monoisotopic mass275.018707 Da
  • ChemSpider ID1096712

More details:

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

2-[(4-Phenyl-1,3-thiazol-2-yl)amino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(4-Phenyl-1,3-thiazol-2-yl)amino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(4-Phényl-1,3-thiazol-2-yl)amino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[(4-phenyl-2-thiazolyl)amino]- [ACD/Index Name]
4-thiazolidinone, 2-[(4-phenyl-2-thiazolyl)imino]-, (2E)-
(2E)-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
2-(4-Phenyl-thiazol-2-ylimino)-thiazolidin-4-one
2-[(4-phenyl-1,3-thiazol-2-yl)azamethylene]-1,3-thiazolidin-4-one
2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
52413-92-0 [RN]

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

BAS 05882167 [DBID]
ZINC01133991 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 474.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.9±26.8 °C
Index of Refraction: 1.780
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.10
ACD/KOC (pH 5.5): 308.65
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.10
ACD/KOC (pH 7.4): 308.74
Polar Surface Area: 108 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 180.7±7.0 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):  464.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  672.3
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1887.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -14.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.2672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1957
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0839
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 16.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  3.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5689 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.55E+004
      Log Koc:  4.406 

 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 = 3.679)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+013  hours   (5.144E+011 days)
    Half-Life from Model Lake : 1.347E+014  hours   (5.611E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.43e-009       20.4         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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