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Search term: MF = 'C_{26}H_{23}NO_{4}'
ChemSpider 2D Image | 3-Acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl 4-methylbenzoate | C26H23NO4

3-Acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl 4-methylbenzoate

  • Molecular FormulaC26H23NO4
  • Average mass413.465 Da
  • Monoisotopic mass413.162720 Da
  • ChemSpider ID889365

More details:

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

3-Acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl 4-methylbenzoate [ACD/IUPAC Name]
3-Acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 3-acétyl-1-(4-méthoxyphényl)-2-méthyl-1H-indol-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 3-acetyl-1-(4-methoxyphenyl)-2-methyl-1H-indol-5-yl ester [ACD/Index Name]
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 4-methylbenzoate
312945-69-0 [RN]
3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl 4-methylbenzoate
4-Methyl-benzoic acid 3-acetyl-1-(4-methoxy-phenyl)-2-methyl-1H-indol-5-yl ester
AC1LJZ9F
AGN-PC-0JZNCR
More...

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

AE-848/11420283 [DBID]
NCGC00098790-01 [DBID]
ZINC00704121 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.1±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 119.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10870.10
    ACD/KOC (pH 5.5): 26960.32
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10870.10
    ACD/KOC (pH 7.4): 26960.32
    Polar Surface Area: 58 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 351.6±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.03248
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9730
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1954  (months      )
   Biowin4 (Primary Survey Model) :   3.3980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3129
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1584
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 19.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  3.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8377 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.177E+005
      Log Koc:  5.338 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.689  days   
  Kb Half-Life at pH 7:       1.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.870 (BCF = 740.7)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+012  hours   (4.911E+010 days)
    Half-Life from Model Lake : 1.286E+013  hours   (5.358E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       3.54e-006       1.51         1000       
   Water     3.18            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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