ChemSpider 2D Image | 2-[3'-(3,4-Dimethylphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]-N-(4-isopropylphenyl)acetamide | C29H29N3O3S

2-[3'-(3,4-Dimethylphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]-N-(4-isopropylphenyl)acetamide

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID13152009

More details:

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

2-[3'-(3,4-Dimethylphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]-N-(4-isopropylphenyl)acetamide [ACD/IUPAC Name]
Spiro[3H-indole-3,2'-thiazolidine]-1(2H)-acetamide, 3'-(3,4-dimethylphenyl)-N-[4-(1-methylethyl)phenyl]-2,4'-dioxo- [ACD/Index Name]
2-(3'-(3,4-dimethylphenyl)-2,4'-dioxospiro[indoline-3,2'-thiazolidin]-1-yl)-N-(4-isopropylphenyl)acetamide
2-[3'-(3,4-dimethylphenyl)-2,4'-dioxo-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-1-yl]-N-[4-(propan-2-yl)phenyl]acetamide
894557-63-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 868.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 479.0±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1799.24
ACD/KOC (pH 5.5): 7440.23
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1799.29
ACD/KOC (pH 7.4): 7440.42
Polar Surface Area: 95 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 374.6±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-018  (Modified Grain method)
    Subcooled liquid VP: 8E-015 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):  0.003957
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.835E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1202
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4957  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3296
 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):  1.07E-012 Pa (8E-015 mm Hg)
  Log Koa (Koawin est  ): 18.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+006 
       Octanol/air (Koa) model:  5.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1885 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+007
      Log Koc:  7.131 

 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 = 4.043 (BCF = 1.103e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.931E+010  hours   (3.305E+009 days)
    Half-Life from Model Lake : 8.653E+011  hours   (3.605E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0133          3.2          1000       
   Water     1.32            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  51.5            3.89e+004    0          
     Persistence Time: 9.73e+003 hr

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