ChemSpider 2D Image | 2-[3'-(3,5-Dimethylphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]-N-(2-ethyl-6-methylphenyl)acetamide | C29H29N3O3S

2-[3'-(3,5-Dimethylphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]-N-(2-ethyl-6-methylphenyl)acetamide

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID13152039

More details:

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

2-[3'-(3,5-Dimethylphenyl)-2,4'-dioxospiro[indole-3,2'-[1,3]thiazolidin]-1(2H)-yl]-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
Spiro[3H-indole-3,2'-thiazolidine]-1(2H)-acetamide, 3'-(3,5-dimethylphenyl)-N-(2-ethyl-6-methylphenyl)-2,4'-dioxo- [ACD/Index Name]
2-(3'-(3,5-dimethylphenyl)-2,4'-dioxospiro[indoline-3,2'-thiazolidin]-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
2-[3'-(3,5-dimethylphenyl)-2,4'-dioxo-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
2-[3-(3,5-dimethylphenyl)-4,7-dioxospiro[1,3-thiazolidine-2,3'-indoline]-6-yl]-N-(6-ethyl-2-methylphenyl)acetamide
893786-40-8 [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: 853.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 470.0±34.3 °C
Index of Refraction: 1.690
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: 7.20
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2643.33
ACD/KOC (pH 5.5): 9798.48
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2643.61
ACD/KOC (pH 7.4): 9799.50
Polar Surface Area: 95 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 373.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-018  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.02795
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.022E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1749
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5668
 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):  6.89E-013 Pa (5.17E-015 mm Hg)
  Log Koa (Koawin est  ): 17.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+006 
       Octanol/air (Koa) model:  6.34E+004 
   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 = 127.6391 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 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    :  1.415E+007
      Log Koc:  7.151 

 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 = 3.277 (BCF = 1893)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.553E+010  hours   (3.98E+009 days)
    Half-Life from Model Lake : 1.042E+012  hours   (4.342E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0137          2.01         1000       
   Water     3.76            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  25.9            3.89e+004    0          
     Persistence Time: 6.31e+003 hr

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