ChemSpider 2D Image | ethyl 1-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate | C26H25ClN4O2

ethyl 1-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

  • Molecular FormulaC26H25ClN4O2
  • Average mass460.955 Da
  • Monoisotopic mass460.166595 Da
  • ChemSpider ID3339683

More details:

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

1-[7-(4-Chlorophényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
ethyl 1-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
Ethyl-1-[7-(4-chlorphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[7-(4-Chloro-phenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperidine-4-carboxylic acid ethyl ester
477239-43-3 [RN]
ethyl 1-(7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
ethyl 1-[7-(4-chlorophenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]piperidine-4-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.4±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 130.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 1621.09
ACD/KOC (pH 5.5): 4167.17
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9017.68
ACD/KOC (pH 7.4): 23180.80
Polar Surface Area: 60 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 351.4±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  0.002504
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -15.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4427
   Biowin2 (Non-Linear Model)     :   0.1305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8813  (months      )
   Biowin4 (Primary Survey Model) :   2.9632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7949
 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):  7.36E-009 Pa (5.52E-011 mm Hg)
  Log Koa (Koawin est  ): 22.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  5.58E+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 = 231.1420 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.891E+006
      Log Koc:  6.689 

 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 = 4.444 (BCF = 2.78e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.446E+014  hours   (1.019E+013 days)
    Half-Life from Model Lake : 2.668E+015  hours   (1.112E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       3.41e-007       1.11         1000       
   Water     1.45            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.97e+003 hr

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