ChemSpider 2D Image | Ethyl 1-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinecarboxylate | C28H30N4O3

Ethyl 1-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidinecarboxylate

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID1251476

More details:

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

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

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

ChemDiv1_014671 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 636.78
ACD/KOC (pH 5.5): 1922.00
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 4963.96
ACD/KOC (pH 7.4): 14982.80
Polar Surface Area: 69 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 379.8±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-014  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.00251
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -16.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7524
   Biowin2 (Non-Linear Model)     :   0.9030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0086  (months      )
   Biowin4 (Primary Survey Model) :   3.1918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2682
 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):  2.71E-009 Pa (2.03E-011 mm Hg)
  Log Koa (Koawin est  ): 23.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+003 
       Octanol/air (Koa) model:  4.49E+010 
   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 = 251.6889 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  3.965E+006
      Log Koc:  6.598 

 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 = 4.388 (BCF = 2.444e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+015  hours   (9.71E+013 days)
    Half-Life from Model Lake : 2.542E+016  hours   (1.059E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       1.03e-007       1.02         1000       
   Water     1.5             1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.92e+003 hr

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