ChemSpider 2D Image | Ethyl 5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate | C19H19NO3

Ethyl 5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate

  • Molecular FormulaC19H19NO3
  • Average mass309.359 Da
  • Monoisotopic mass309.136505 Da
  • ChemSpider ID545573

More details:

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

1H-Indole-3-carboxylic acid, 5-methoxy-2-methyl-1-phenyl-, ethyl ester [ACD/Index Name]
5-Méthoxy-2-méthyl-1-phényl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylic acid ethyl ester
Ethyl 5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methoxy-2-methyl-1-phenyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1H-INDOLE-3-CARBOXYLICACID, 5-METHOXY-2-METHYL-1-PHENYL-, ETHYL ESTER
26582-44-5 [RN]
AC1LCFL8
AGN-PC-0JU1L1
ethyl 5-methoxy-2-methyl-1-phenylindole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1916/0080531 [DBID]
AE-907/30536062 [DBID]
BAS 00796068 [DBID]
Maybridge1_006404 [DBID]
ZINC00036620 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.4±22.9 °C
Index of Refraction: 1.574
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2852.39
ACD/KOC (pH 5.5): 10347.45
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2852.39
ACD/KOC (pH 7.4): 10347.45
Polar Surface Area: 40 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 271.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  0.9076
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-012  atm-m3/mole
   Group Method:   1.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0891
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4882
   Biowin6 (MITI Non-Linear Model):   0.2891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1358
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 14.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0146 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.071E+004
      Log Koc:  4.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.975 (BCF = 945)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.685E+005  hours   (3.202E+004 days)
    Half-Life from Model Lake : 8.384E+006  hours   (3.493E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0121          1.25         1000       
   Water     10.3            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  14.2            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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