ChemSpider 2D Image | Ethyl 3-(2-cyclohexylethyl)-6-(2,5-dimethoxyphenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C27H35NO5

Ethyl 3-(2-cyclohexylethyl)-6-(2,5-dimethoxyphenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

  • Molecular FormulaC27H35NO5
  • Average mass453.570 Da
  • Monoisotopic mass453.251526 Da
  • ChemSpider ID12548547

More details:

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

1H-Indole-2-carboxylic acid, 3-(2-cyclohexylethyl)-6-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-4-oxo-, ethyl ester [ACD/Index Name]
3-(2-Cyclohexyléthyl)-6-(2,5-diméthoxyphényl)-4-oxo-4,5,6,7-tétrahydro-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(2-cyclohexylethyl)-6-(2,5-dimethoxyphenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2-cyclohexylethyl)-6-(2,5-dimethoxyphenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
3-(2-Cyclohexyl-ethyl)-6-(2,5-dimethoxy-phenyl)-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid ethyl ester
ethyl 6-(2,5-dimethoxyphenyl)-3-(2-cyclohexylethyl)-4-oxo-5,6,7-trihydroindole-2-carboxylate
MFCD06754626

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.8±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 54312.59
ACD/KOC (pH 5.5): 85275.31
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 54312.59
ACD/KOC (pH 7.4): 85275.31
Polar Surface Area: 78 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 393.0±3.0 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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.18E-010 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):  0.0006685
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -11.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1404
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9738  (months      )
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5065
 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):  5.57E-008 Pa (4.18E-010 mm Hg)
  Log Koa (Koawin est  ): 18.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.8 
       Octanol/air (Koa) model:  1.69E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.6130 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.062E+005
      Log Koc:  5.314 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.413 (BCF = 2586)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+010  hours   (5.697E+008 days)
    Half-Life from Model Lake : 1.492E+011  hours   (6.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000673        1.83         1000       
   Water     1.21            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

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