ChemSpider 2D Image | 4-Methylcyclohexyl 6-(4-ethylphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C25H31NO3

4-Methylcyclohexyl 6-(4-ethylphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC25H31NO3
  • Average mass393.518 Da
  • Monoisotopic mass393.230408 Da
  • ChemSpider ID12549797

More details:

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

1H-Indole-2-carboxylic acid, 6-(4-ethylphenyl)-4,5,6,7-tetrahydro-3-methyl-4-oxo-, 4-methylcyclohexyl ester [ACD/Index Name]
4-Methylcyclohexyl 6-(4-ethylphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
4-Methylcyclohexyl-6-(4-ethylphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
6-(4-Éthylphényl)-3-méthyl-4-oxo-4,5,6,7-tétrahydro-1H-indole-2-carboxylate de 4-méthylcyclohexyle [French] [ACD/IUPAC Name]
4-methylcyclohexyl 6-(4-ethylphenyl)-3-methyl-4-oxo-5,6,7-trihydroindole-2-carboxylate
MFCD06754194

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.6±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 112.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.27
    ACD/LogD (pH 5.5): 6.71
    ACD/BCF (pH 5.5): 74485.34
    ACD/KOC (pH 5.5): 106907.55
    ACD/LogD (pH 7.4): 6.71
    ACD/BCF (pH 7.4): 74485.34
    ACD/KOC (pH 7.4): 106907.55
    Polar Surface Area: 59 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 336.7±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-011  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  0.002257
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026125 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]:  1.496E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9599
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1478  (months      )
   Biowin4 (Primary Survey Model) :   3.2126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1427
 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):  1.12E-006 Pa (8.37E-009 mm Hg)
  Log Koa (Koawin est  ): 16.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  4.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5806 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.075E+005
      Log Koc:  5.488 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.658 (BCF = 4549)
       log Kow used: 7.23 (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:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.005           1.6          1000       
   Water     1.32            1.44e+003    1000       
   Soil      38.8            2.88e+003    1000       
   Sediment  59.9            1.3e+004     0          
     Persistence Time: 5.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement