ChemSpider 2D Image | Cyclopentyl 3-methyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C25H31NO3

Cyclopentyl 3-methyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC25H31NO3
  • Average mass393.518 Da
  • Monoisotopic mass393.230408 Da
  • ChemSpider ID12555755

More details:

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

1H-Indole-2-carboxylic acid, 6-[4-(1,1-dimethylethyl)phenyl]-4,5,6,7-tetrahydro-3-methyl-4-oxo-, cyclopentyl ester [ACD/Index Name]
3-Méthyl-6-[4-(2-méthyl-2-propanyl)phényl]-4-oxo-4,5,6,7-tétrahydro-1H-indole-2-carboxylate de cyclopentyle [French] [ACD/IUPAC Name]
Cyclopentyl 3-methyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Cyclopentyl-3-methyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
6-(4-tert-Butyl-phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid cyclopentyl ester
cyclopentyl 6-(4-(tert-butyl)phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
cyclopentyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
cyclopentyl 6-[4-(tert-butyl)phenyl]-3-methyl-4-oxo-5,6,7-trihydroindole-2-carboxylate
MFCD06651886

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 573.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.3±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 112.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.91
    ACD/LogD (pH 5.5): 6.23
    ACD/BCF (pH 5.5): 32166.26
    ACD/KOC (pH 5.5): 58611.32
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 32166.26
    ACD/KOC (pH 7.4): 58611.32
    Polar Surface Area: 59 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 336.5±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  0.00243
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   0.7418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0106  (months      )
   Biowin4 (Primary Survey Model) :   3.1277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1917
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4742
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 16.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  4.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.8726 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.347E+005
      Log Koc:  5.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.709 (BCF = 5122)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.352E+007  hours   (2.23E+006 days)
    Half-Life from Model Lake : 5.839E+008  hours   (2.433E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00336         1.68         1000       
   Water     1.3             1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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