ChemSpider 2D Image | N-Isobutyl-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C23H24N4

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

  • Molecular FormulaC23H24N4
  • Average mass356.464 Da
  • Monoisotopic mass356.200104 Da
  • ChemSpider ID1251442

More details:

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

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl- [ACD/Index Name]
N-Isobutyl-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Isobutyl-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Isobutyl-7-(3-méthylphényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
[7-(3-methylphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl](2-methylpropyl)amine
7-(3-methylphenyl)-N-(2-methylpropyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7-(3-methylphenyl)-N-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
Isobutyl-(5-phenyl-7-m-tolyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.6±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 110.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 2486.49
ACD/KOC (pH 5.5): 5333.25
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 16767.87
ACD/KOC (pH 7.4): 35965.24
Polar Surface Area: 43 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 311.0±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-011  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  0.03382
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.557E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -13.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.1702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2236  (months      )
   Biowin4 (Primary Survey Model) :   3.1614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3746
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9441
 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):  1.07E-006 Pa (7.99E-009 mm Hg)
  Log Koa (Koawin est  ): 20.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  2.95E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.7711 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.282E+006
      Log Koc:  6.516 

 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 = 4.010 (BCF = 1.023e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.125E+012  hours   (1.719E+011 days)
    Half-Life from Model Lake :   4.5E+013  hours   (1.875E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       1.11e-007       1.14         1000       
   Water     2.13            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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