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ChemSpider 2D Image | Ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenyl-1H-indole-3-carboxylate | C21H23BrN2O3

Ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenyl-1H-indole-3-carboxylate

  • Molecular FormulaC21H23BrN2O3
  • Average mass431.323 Da
  • Monoisotopic mass430.089203 Da
  • ChemSpider ID889794

More details:

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

1H-Indole-3-carboxylic acid, 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenyl-, ethyl ester [ACD/Index Name]
6-Bromo-2-[(diméthylamino)méthyl]-5-méthoxy-1-phényl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-2-[(dimethylamino)methyl]-5-methoxy-1-phenyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
294873-86-2 [RN]
6-Bromo-2-dimethylaminomethyl-5-methoxy-1-phenyl-1H-indole-3-carboxylic acid ethyl ester
ethyl 2-[(dimethylamino)methyl]-6-bromo-5-methoxy-1-phenylindole-3-carboxylate
ethyl 6-bromo-2-((dimethylamino)methyl)-5-methoxy-1-phenyl-1H-indole-3-carboxylate
ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenylindole-3-carboxylate

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

A0836/0039211 [DBID]
MLS000665455 [DBID]
SMR000270702 [DBID]
TimTec1_000075 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 479.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.8±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 110.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 6.80
    ACD/KOC (pH 5.5): 25.97
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 337.48
    ACD/KOC (pH 7.4): 1289.05
    Polar Surface Area: 44 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 325.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  2.782
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.386E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -13.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.7521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9593  (months      )
   Biowin4 (Primary Survey Model) :   3.0949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1027
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6384
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 18.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  5.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.1135 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+005
      Log Koc:  5.197 

 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 = 2.775 (BCF = 596)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.425E+012  hours   (1.427E+011 days)
    Half-Life from Model Lake : 3.737E+013  hours   (1.557E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       7.53e-008       1.44         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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