ChemSpider 2D Image | Ethyl 4-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-piperazinecarboxylate | C27H29N5O3

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

  • Molecular FormulaC27H29N5O3
  • Average mass471.551 Da
  • Monoisotopic mass471.227051 Da
  • ChemSpider ID1251473

More details:

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

1-Piperazinecarboxylic acid, 4-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-, ethyl ester [ACD/Index Name]
4-[7-(4-Éthoxyphényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl 4-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
Ethyl-4-[7-(4-ethoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[7-(4-Ethoxy-phenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-piperazine-1-carboxylic acid ethyl ester
ethyl 4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]piperazinecarboxylate

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

ChemDiv1_014759 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 98.10
ACD/KOC (pH 5.5): 490.59
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 831.60
ACD/KOC (pH 7.4): 4158.66
Polar Surface Area: 73 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 374.5±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.015
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -19.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.2987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8195  (months      )
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3549
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4795
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (Koawin est  ): 25.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  8.73E+012 
   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 = 270.8740 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.431 Min
   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    :  4.304E+006
      Log Koc:  6.634 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.682 (BCF = 4813)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.773E+018  hours   (1.572E+017 days)
    Half-Life from Model Lake : 4.116E+019  hours   (1.715E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       1.13e-010       0.948        1000       
   Water     3.32            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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