ChemSpider 2D Image | 1-(3-{[7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone | C26H27N5O2

1-(3-{[7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID2591461

More details:






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

1-(3-{[7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3-{[7-(4-Methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(3-{[7-(4-Méthoxyphényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(3-{[7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
2-Pyrrolidinone, 1-[3-[[7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]- [ACD/Index Name]
1-(3-{[7-(4-methoxyphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
1-[3-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
1-{3-[7-(4-Methoxy-phenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino]-propyl}-pyrrolidin-2-one
c26h27n5o2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.9±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 277.50
ACD/KOC (pH 5.5): 1198.86
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1457.64
ACD/KOC (pH 7.4): 6297.31
Polar Surface Area: 72 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 346.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-015  (Modified Grain method)
    Subcooled liquid VP: 2.81E-012 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):  0.3627
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -21.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.8279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9982  (months      )
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1390
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0248
 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):  3.75E-010 Pa (2.81E-012 mm Hg)
  Log Koa (Koawin est  ): 26.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+003 
       Octanol/air (Koa) model:  2.52E+013 
   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 = 257.8200 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.870 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    :  2.933E+006
      Log Koc:  6.467 

 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 = 2.606 (BCF = 403.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.651E+020  hours   (1.105E+019 days)
    Half-Life from Model Lake : 2.892E+021  hours   (1.205E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.37e-011       0.996        1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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