ChemSpider 2D Image | Methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate | C22H23NO3

Methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID10167695

More details:

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

1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-hydroxyphenyl)-, methyl ester [ACD/Index Name]
3-Cyclohexyl-2-(2-hydroxyphényl)-1H-indole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
863578-50-1 [RN]
Methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate [ACD/IUPAC Name]
Methyl-3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indol-6-carboxylat [German] [ACD/IUPAC Name]
(S)-3-(Cbz-amino)-2-oxoazepane
[863578-50-1] [RN]
1H-Indole-6-carboxylicacid,3-cyclohexyl-2-(2-hydroxyphenyl)-,methylester
3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylic acid methyl ester
Methyl 3- cyclohexyl -2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 285.0±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 102.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11113.39
    ACD/KOC (pH 5.5): 27390.84
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11107.41
    ACD/KOC (pH 7.4): 27376.11
    Polar Surface Area: 62 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 284.7±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  0.1817
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-014  atm-m3/mole
   Group Method:   4.88E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -11.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9258
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3404
 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):  8.83E-008 Pa (6.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34 
       Octanol/air (Koa) model:  6.41E+004 
   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 = 111.4403 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.148E+006
      Log Koc:  6.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.913 (BCF = 8182)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.243E+010  hours   (9.345E+008 days)
    Half-Life from Model Lake : 2.447E+011  hours   (1.019E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00039         2.3          1000       
   Water     3.31            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 3.36e+003 hr

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