ChemSpider 2D Image | Ethyl 5-[(3,4-dimethoxybenzoyl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate | C22H23NO6

Ethyl 5-[(3,4-dimethoxybenzoyl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID896070

More details:






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

1H-Indole-3-carboxylic acid, 5-[(3,4-dimethoxybenzoyl)oxy]-1,2-dimethyl-, ethyl ester [ACD/Index Name]
5-[(3,4-Diméthoxybenzoyl)oxy]-1,2-diméthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(3,4-dimethoxybenzoyl)oxy]-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(3,4-dimethoxybenzoyl)oxy]-1,2-dimethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-1,2-dimethylindol-5-yl 3,4-dimethoxybenzoate
328023-20-7 [RN]
c22h23no6
ethyl 5-((3,4-dimethoxybenzoyl)oxy)-1,2-dimethyl-1H-indole-3-carboxylate
ethyl 5-(3,4-dimethoxybenzoyloxy)-1,2-dimethyl-1H-indole-3-carboxylate
ethyl 5-{[(3,4-dimethoxyphenyl)carbonyl]oxy}-1,2-dimethyl-1H-indole-3-carboxylate

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

A2788/0117832 [DBID]
ZINC00717325 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 570.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.6±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3262.29
ACD/KOC (pH 5.5): 11391.33
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3262.29
ACD/KOC (pH 7.4): 11391.33
Polar Surface Area: 76 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 328.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 6.66E-008 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):  0.8681
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.590E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2252
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7495
   Biowin6 (MITI Non-Linear Model):   0.5313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2992
 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):  8.88E-006 Pa (6.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3608 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.028E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.992  days   
  Kb Half-Life at pH 7:      99.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.513 (BCF = 325.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.834E+008  hours   (3.264E+007 days)
    Half-Life from Model Lake : 8.546E+009  hours   (3.561E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000189        3.01         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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