ChemSpider 2D Image | 3'-Phenyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione | C16H12N2O2S

3'-Phenyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione

  • Molecular FormulaC16H12N2O2S
  • Average mass296.344 Da
  • Monoisotopic mass296.061951 Da
  • ChemSpider ID2094402

More details:

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

3'-Phenyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione [ACD/IUPAC Name]
Spiro[3H-indole-3,2'-thiazolidine]-2,4'(1H)-dione, 3'-phenyl- [ACD/Index Name]
1,3-dihydro-indol-2-one-3-spiro-2'-(4'-oxo-3'-phenyl)thiazolidine
3'-phenyl-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-2,4'-dione
3'-Phenylspiro(2,3-dihydro-1H-indole-3,2'-thiazolidine)-2,4'-dione
3-phenylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
3'-phenylspiro[indoline-3,2'-thiazolidine]-2,4'-dione
3-phenylspiro[indoline-3,2-thiazolidine]-2,4-dione
79962-56-4 [RN]
AC1MDSCW
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 654.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.5±31.5 °C
    Index of Refraction: 1.750
    Molar Refractivity: 81.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.57
    ACD/KOC (pH 5.5): 334.18
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.57
    ACD/KOC (pH 7.4): 334.18
    Polar Surface Area: 75 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 75.4±5.0 dyne/cm
    Molar Volume: 200.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-011  (Modified Grain method)
    Subcooled liquid VP: 5.65E-009 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):  12.86
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -8.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9709
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2458  (months      )
   Biowin4 (Primary Survey Model) :   3.6825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2451
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3946
 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):  7.53E-007 Pa (5.65E-009 mm Hg)
  Log Koa (Koawin est  ): 11.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98 
       Octanol/air (Koa) model:  0.0953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5091 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3470
      Log Koc:  3.540 

 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 = 2.006 (BCF = 101.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+006  hours   (2.059E+005 days)
    Half-Life from Model Lake :  5.39E+007  hours   (2.246E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0865          7.9          1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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