ChemSpider 2D Image | 1-Methyl-1H-indol-3-yl myristate | C23H35NO2

1-Methyl-1H-indol-3-yl myristate

  • Molecular FormulaC23H35NO2
  • Average mass357.530 Da
  • Monoisotopic mass357.266785 Da
  • ChemSpider ID81649

More details:

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

1-Methyl-1H-indol-3-yl myristate [ACD/IUPAC Name]
1-Methyl-1H-indol-3-ylmyristat [German] [ACD/IUPAC Name]
24263-92-1 [RN]
Myristate de 1-méthyl-1H-indol-3-yle [French] [ACD/IUPAC Name]
Myristic acid, 1-methylindol-3-yl ester
Tetradecanoic acid, 1-methyl-1H-indol-3-yl ester [ACD/Index Name]
(1-methylindol-3-yl) tetradecanoate
(8S,9S,10R,14S,17S)-17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
1-Methyl-1H-indol-3-yl tetradecanoate
1-METHYLINDOL-3-YL TETRADECANOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 482.6±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±21.2 °C
    Index of Refraction: 1.522
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 8.25
    ACD/LogD (pH 5.5): 8.95
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1767621.63
    ACD/LogD (pH 7.4): 8.95
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1767621.63
    Polar Surface Area: 31 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 35.7±7.0 dyne/cm
    Molar Volume: 358.5±7.0 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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 5.41E-007 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):  0.0006851
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00033025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -3.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8476  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8299  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6271
   Biowin6 (MITI Non-Linear Model):   0.6091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3658
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.21E-005 Pa (5.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7644 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+006
      Log Koc:  6.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.078E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.060  days   
  Kb Half-Life at pH 7:     260.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.814 (BCF = 65.14)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      164.5  hours   (6.854 days)
    Half-Life from Model Lake :       1953  hours   (81.38 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0531          1.47         1000       
   Water     3.75            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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