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

Ethyl 6-bromo-5-hydroxy-1-phenyl-2-(1-piperidinylmethyl)-1H-indole-3-carboxylate

  • Molecular FormulaC23H25BrN2O3
  • Average mass457.360 Da
  • Monoisotopic mass456.104858 Da
  • ChemSpider ID890609

More details:






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

1H-Indole-3-carboxylic acid, 6-bromo-5-hydroxy-1-phenyl-2-(1-piperidinylmethyl)-, ethyl ester [ACD/Index Name]
6-Bromo-5-hydroxy-1-phényl-2-(1-pipéridinylméthyl)-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-5-hydroxy-1-phenyl-2-(1-piperidinylmethyl)-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl 6-bromo-5-hydroxy-1-phenyl-2-(piperidin-1-ylmethyl)-1H-indole-3-carboxylate
Ethyl-6-brom-5-hydroxy-1-phenyl-2-(1-piperidinylmethyl)-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
330556-78-0 [RN]
6-Bromo-5-hydroxy-1-phenyl-2-piperidin-1-ylmethyl-1H-indole-3-carboxylic acid ethyl ester
AC1LK2JK
AGN-PC-0JZO3W
AKOS001756420
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2049/0086182 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 271.3±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: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 14.82
ACD/KOC (pH 5.5): 43.17
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 327.55
ACD/KOC (pH 7.4): 954.11
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):  557.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-013  (Modified Grain method)
    Subcooled liquid VP: 9.09E-011 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) =  10.288 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 :   6.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.749E-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:  -16.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.890
      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)    :  -0.0083
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0970
 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):  1.21E-008 Pa (9.09E-011 mm Hg)
  Log Koa (Koawin est  ): 21.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  1.91E+009 
   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 = 211.0112 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  2.737E+006
      Log Koc:  6.437 

 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:  6.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.944E+015  hours   (8.101E+013 days)
    Half-Life from Model Lake : 2.121E+016  hours   (8.838E+014 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       3.47e-008       1.22         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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