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

Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(1-pyrrolidinylmethyl)-1H-indole-3-carboxylate

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID890781

More details:






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

1-Benzyl-6-bromo-5-hydroxy-2-(1-pyrrolidinylméthyl)-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Indole-3-carboxylic acid, 6-bromo-5-hydroxy-1-(phenylmethyl)-2-(1-pyrrolidinylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-benzyl-6-bromo-5-hydroxy-2-(1-pyrrolidinylmethyl)-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-benzyl-6-brom-5-hydroxy-2-(1-pyrrolidinylmethyl)-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
1-Benzyl-6-bromo-5-hydroxy-2-pyrrolidin-1-ylmethyl-1H-indole-3-carboxylic acid ethyl ester
313400-64-5 [RN]
ethyl 1-benzyl-6-bromo-5-hydroxy-2-(pyrrolidin-1-ylmethyl)-1H-indole-3-carboxylate
ethyl 1-benzyl-6-bromo-5-hydroxy-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
ETHYL 1-BENZYL-6-BROMO-5-HYDROXY-2-[(PYRROLIDIN-1-YL)METHYL]-1H-INDOLE-3-CARBOXYLATE
ethyl 6-bromo-5-hydroxy-1-benzyl-2-(pyrrolidinylmethyl)indole-3-carboxylate

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

A1919/0080670 [DBID]
ChemDiv1_002534 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 594.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 313.6±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 12.35
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 28.64
ACD/KOC (pH 7.4): 94.68
Polar Surface Area: 55 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 322.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.53E-010 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):  1.504
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.3544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0162  (months      )
   Biowin4 (Primary Survey Model) :   3.0199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0838
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9843
 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):  2.04E-008 Pa (1.53E-010 mm Hg)
  Log Koa (Koawin est  ): 19.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  147 
       Octanol/air (Koa) model:  5.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2799 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.681E+006
      Log Koc:  6.428 

 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 = 3.391 (BCF = 2461)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.444E+012  hours   (2.268E+011 days)
    Half-Life from Model Lake : 5.939E+013  hours   (2.475E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       7.21e-006       1.26         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr




                    

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