ChemSpider 2D Image | 7-(4-Methoxyphenyl)-5-phenyl-N,N-dipropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C25H28N4O

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

  • Molecular FormulaC25H28N4O
  • Average mass400.516 Da
  • Monoisotopic mass400.226318 Da
  • ChemSpider ID2910065

More details:

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

7-(4-Methoxyphenyl)-5-phenyl-N,N-dipropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-5-phenyl-N,N-dipropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-5-phényl-N,N-dipropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(4-methoxyphenyl)-5-phenyl-N,N-dipropyl- [ACD/Index Name]
[7-(4-Methoxy-phenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-dipropyl-amine
[7-(4-methoxyphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]dipropylamine
477235-65-7 [RN]
7-(4-methoxyphenyl)-5-phenyl-N,N-dipropylpyrrolo[2,3-d]pyrimidin-4-amine

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

ChemDiv1_028940 [DBID]
MixCom3_000133 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.1±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 122.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 1595.65
ACD/KOC (pH 5.5): 3561.07
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14134.95
ACD/KOC (pH 7.4): 31545.58
Polar Surface Area: 43 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 355.6±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.22E-009 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):  0.005104
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.443E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -13.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6116
   Biowin2 (Non-Linear Model)     :   0.2985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0231  (months      )
   Biowin4 (Primary Survey Model) :   3.0639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0271
 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):  1.63E-007 Pa (1.22E-009 mm Hg)
  Log Koa (Koawin est  ): 20.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.4 
       Octanol/air (Koa) model:  8.83E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5796 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.13E+006
      Log Koc:  6.616 

 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 = 4.507 (BCF = 3.213e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.997E+012  hours   (1.249E+011 days)
    Half-Life from Model Lake : 3.269E+013  hours   (1.362E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       1.02e-006       1.05         1000       
   Water     1.4             1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

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