ChemSpider 2D Image | Ethyl 1-[(2-methyl-1H-indol-3-yl)(3-pyridinyl)methyl]-4-piperidinecarboxylate | C23H27N3O2

Ethyl 1-[(2-methyl-1H-indol-3-yl)(3-pyridinyl)methyl]-4-piperidinecarboxylate

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID3659655

More details:






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

1-[(2-Méthyl-1H-indol-3-yl)(3-pyridinyl)méthyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(2-methyl-1H-indol-3-yl)-3-pyridinylmethyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(2-methyl-1H-indol-3-yl)(3-pyridinyl)methyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-[(2-methyl-1H-indol-3-yl)(pyridin-3-yl)methyl]piperidine-4-carboxylate
Ethyl-1-[(2-methyl-1H-indol-3-yl)(3-pyridinyl)methyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[(2-Methyl-1H-indol-3-yl)-pyridin-3-yl-methyl]-piperidine-4-carboxylic acid ethyl ester
112632-96-9 [RN]
514186-35-7 [RN]
C23H27N3O2
ethyl 1-((2-methyl-1H-indol-3-yl)(pyridin-3-yl)methyl)piperidine-4-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 536.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 38.39
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 188.65
ACD/KOC (pH 7.4): 1272.46
Polar Surface Area: 58 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 315.7±3.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  259.4
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.405 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 :   1.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -14.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4369
   Biowin2 (Non-Linear Model)     :   0.1742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9614  (months      )
   Biowin4 (Primary Survey Model) :   3.1568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0222
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 18.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  4.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.8215 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.697 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+006
      Log Koc:  6.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 297)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.182E+012  hours   (2.576E+011 days)
    Half-Life from Model Lake : 6.744E+013  hours   (2.81E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       8.4e-008        0.823        1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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