ChemSpider 2D Image | N-Benzyl-N-isopropyl-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C29H28N4O

N-Benzyl-N-isopropyl-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC29H28N4O
  • Average mass448.559 Da
  • Monoisotopic mass448.226318 Da
  • ChemSpider ID3937458

More details:

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

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(4-methoxyphenyl)-N-(1-methylethyl)-5-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-isopropyl-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Benzyl-N-isopropyl-7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-N-isopropyl-7-(4-méthoxyphényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
[7-(4-methoxyphenyl)-5-phenylpyrrolo[3,2-e]pyrimidin-4-yl](methylethyl)benzylamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 10077.14
ACD/KOC (pH 5.5): 18186.75
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32326.25
ACD/KOC (pH 7.4): 58340.89
Polar Surface Area: 43 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 391.3±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.001278
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -15.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.5653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9390  (months      )
   Biowin4 (Primary Survey Model) :   2.9995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4856
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5632
 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):  6.49E-009 Pa (4.87E-011 mm Hg)
  Log Koa (Koawin est  ): 22.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  462 
       Octanol/air (Koa) model:  4.33E+009 
   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 = 251.4872 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  4.179E+007
      Log Koc:  7.621 

 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 = 4.653 (BCF = 4.502e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.927E+013  hours   (2.886E+012 days)
    Half-Life from Model Lake : 7.557E+014  hours   (3.149E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       1.31e-006       1.02         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement