ChemSpider 2D Image | Heptyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate | C26H35NO6

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

  • Molecular FormulaC26H35NO6
  • Average mass457.559 Da
  • Monoisotopic mass457.246429 Da
  • ChemSpider ID12548951

More details:

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

1H-Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-, heptyl ester [ACD/Index Name]
3-Méthyl-4-oxo-6-(3,4,5-triméthoxyphényl)-4,5,6,7-tétrahydro-1H-indole-2-carboxylate d'heptyle [French] [ACD/IUPAC Name]
Heptyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Heptyl-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
3-Methyl-4-oxo-6-(3,4,5-trimethoxy-phenyl)-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid heptyl ester
847464-70-4 [RN]
heptyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7-trihydroindole-2-carboxylate
MFCD06754369

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 607.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.4±31.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 6.56
    ACD/BCF (pH 5.5): 57288.90
    ACD/KOC (pH 5.5): 88594.80
    ACD/LogD (pH 7.4): 6.56
    ACD/BCF (pH 7.4): 57288.90
    ACD/KOC (pH 7.4): 88594.80
    Polar Surface Area: 87 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 400.5±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.01086
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -12.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3789
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2052  (months      )
   Biowin4 (Primary Survey Model) :   3.6892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7083
   Biowin6 (MITI Non-Linear Model):   0.5350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2158
 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):  7.39E-008 Pa (5.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.6 
       Octanol/air (Koa) model:  7.89E+005 
   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 = 222.7478 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  1.809E+005
      Log Koc:  5.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.049 (BCF = 1120)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+011  hours   (7.519E+009 days)
    Half-Life from Model Lake : 1.969E+012  hours   (8.203E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       4.77e-005       1.15         1000       
   Water     2.5             1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  46.6            1.3e+004     0          
     Persistence Time: 5.15e+003 hr

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