ChemSpider 2D Image | 4-[7-(4-methylphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]morpholine | C23H22N4O

4-[7-(4-methylphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]morpholine

  • Molecular FormulaC23H22N4O
  • Average mass370.447 Da
  • Monoisotopic mass370.179352 Da
  • ChemSpider ID1251367

More details:

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

4-[7-(4-methylphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]morpholine
7-(4-Methylphenyl)-4-(4-morpholinyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methylphenyl)-4-(4-morpholinyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
7-(4-Méthylphényl)-4-(4-morpholinyl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine, 7-(4-methylphenyl)-4-(4-morpholinyl)-5-phenyl- [ACD/Index Name]
4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine
4-[7-(4-methylphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl]morpholine
477241-33-1 [RN]
4-Morpholin-4-yl-5-phenyl-7-p-tolyl-7H-pyrrolo[2,3-d]pyrimidine
7-(4-methylphenyl)-4-(morpholin-4-yl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 260.64
ACD/KOC (pH 5.5): 1151.92
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1347.07
ACD/KOC (pH 7.4): 5953.55
Polar Surface Area: 43 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 296.7±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.3181
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2013
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0642  (months      )
   Biowin4 (Primary Survey Model) :   2.9519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2626
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1794
 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):  2.89E-007 Pa (2.17E-009 mm Hg)
  Log Koa (Koawin est  ): 20.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  2.83E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.4948 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.261 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.08E+005
      Log Koc:  5.488 

 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 = 3.056 (BCF = 1137)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.999E+013  hours   (2.916E+012 days)
    Half-Life from Model Lake : 7.636E+014  hours   (3.182E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       4.11e-008       0.909        1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

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