ChemSpider 2D Image | Ethyl 6-bromo-5-methoxy-1-phenyl-2-(1-pyrrolidinylmethyl)-1H-indole-3-carboxylate | C23H25BrN2O3

Ethyl 6-bromo-5-methoxy-1-phenyl-2-(1-pyrrolidinylmethyl)-1H-indole-3-carboxylate

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID357032

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

1H-Indole-3-carboxylic acid, 6-bromo-5-methoxy-1-phenyl-2-(1-pyrrolidinylmethyl)-, ethyl ester [ACD/Index Name]
6-Bromo-5-méthoxy-1-phényl-2-(1-pyrrolidinylméthyl)-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-5-methoxy-1-phenyl-2-(1-pyrrolidinylmethyl)-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-5-methoxy-1-phenyl-2-(1-pyrrolidinylmethyl)-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
329212-53-5 [RN]
6-Bromo-5-methoxy-1-phenyl-2-pyrrolidin-1-ylmethyl-1H-indole-3-carboxylic acid ethyl ester
C23H25BrN2O3
ethyl 6-bromo-5-methoxy-1-phenyl-2-(pyrrolidin-1-ylmethyl)-1H-indole-3-carboxylate
ethyl 6-bromo-5-methoxy-1-phenyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
ethyl 6-bromo-5-methoxy-1-phenyl-2-(pyrrolidinylmethyl)indole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1431/0063601 [DBID]
NCI60_040547 [DBID]
NSC717486 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 11.16
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 54.08
ACD/KOC (pH 7.4): 190.68
Polar Surface Area: 44 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 331.3±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  0.3447
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36481 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 :   2.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -13.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.6770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9017  (months      )
   Biowin4 (Primary Survey Model) :   3.0573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9593
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 19.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  5.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0681 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.521E+005
      Log Koc:  5.814 

 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 = 3.445 (BCF = 2786)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.537E+012  hours   (1.89E+011 days)
    Half-Life from Model Lake : 4.949E+013  hours   (2.062E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       3.24e-007       1.34         1000       
   Water     4.56            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 4.07e+003 hr




                    

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