ChemSpider 2D Image | 7-(4-Ethoxyphenyl)-5-phenyl-N-(2-pyridinylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C26H23N5O

7-(4-Ethoxyphenyl)-5-phenyl-N-(2-pyridinylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID1251467

More details:

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

7-(4-Ethoxyphenyl)-5-phenyl-N-(2-pyridinylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-(4-Ethoxyphenyl)-5-phenyl-N-(2-pyridinylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-(4-Éthoxyphényl)-5-phényl-N-(2-pyridinylméthyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7-(4-Ethoxyphenyl)-5-phenyl-N-(pyridin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(4-ethoxyphenyl)-5-phenyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
[7-(4-Ethoxy-phenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-pyridin-2-ylmethyl-amine
[7-(4-ethoxyphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl](2-pyridylmethyl)amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.2±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 127.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2307.29
ACD/KOC (pH 5.5): 6770.27
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5900.99
ACD/KOC (pH 7.4): 17315.19
Polar Surface Area: 65 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 343.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  2.604
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -19.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8825  (months      )
   Biowin4 (Primary Survey Model) :   3.1945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4204
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1032
 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):  6.64E-009 Pa (4.98E-011 mm Hg)
  Log Koa (Koawin est  ): 24.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  452 
       Octanol/air (Koa) model:  6.35E+011 
   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 = 234.5288 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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    :  2.035E+007
      Log Koc:  7.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.120 (BCF = 1318)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+018  hours   (5.81E+016 days)
    Half-Life from Model Lake : 1.521E+019  hours   (6.339E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       1.1e-010        1.09         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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