ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C24H25N5O

N-[2-(4-Morpholinyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1096086

More details:

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

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-[2-(4-morpholinyl)ethyl]-5,7-diphenyl- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-5,7-diphényl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(2-morpholin-4-yl-ethyl)-amine
(5,7-diphenylpyrrolo[3,2-e]pyrimidin-4-yl)(2-morpholin-4-ylethyl)amine
477226-03-2 [RN]
N-(2-morpholin-4-ylethyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
N-(2-morpholinoethyl)-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
N-[2-(morpholin-4-yl)ethyl]-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 118.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 11.27
    ACD/KOC (pH 5.5): 63.66
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 441.72
    ACD/KOC (pH 7.4): 2494.37
    Polar Surface Area: 55 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 318.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 3.01E-010 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):  33.52
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1409.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -19.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0272
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9619  (months      )
   Biowin4 (Primary Survey Model) :   2.8750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4411
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9107
 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):  4.01E-008 Pa (3.01E-010 mm Hg)
  Log Koa (Koawin est  ): 23.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.8 
       Octanol/air (Koa) model:  3.86E+010 
   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 = 368.9618 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.872 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    :  6.596E+005
      Log Koc:  5.819 

 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 = 1.980 (BCF = 95.41)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+018  hours   (1.04E+017 days)
    Half-Life from Model Lake : 2.722E+019  hours   (1.134E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.12e-011       0.696        1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement