ChemSpider 2D Image | N-[3-(1H-Imidazol-1-yl)propyl]-5,6-dimethyl-7-(4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C19H21N7

N-[3-(1H-Imidazol-1-yl)propyl]-5,6-dimethyl-7-(4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC19H21N7
  • Average mass347.417 Da
  • Monoisotopic mass347.185852 Da
  • ChemSpider ID4088008

More details:

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

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-[3-(1H-imidazol-1-yl)propyl]-5,6-dimethyl-7-(4-pyridinyl)- [ACD/Index Name]
N-[3-(1H-Imidazol-1-yl)propyl]-5,6-dimethyl-7-(4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-5,6-dimethyl-7-(4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-5,6-diméthyl-7-(4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(5,6-Dimethyl-7-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(3-imidazol-1-yl-propyl)-amine
900890-41-7 [RN]
N-(3-imidazol-1-ylpropyl)-5,6-dimethyl-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
N-[3-(1H-imidazol-1-yl)propyl]-5,6-dimethyl-7-(pyridin-4-yl)-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: 572.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.32
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 33.23
    ACD/KOC (pH 7.4): 385.94
    Polar Surface Area: 73 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 267.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  15.42
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -18.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3032
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9326  (months      )
   Biowin4 (Primary Survey Model) :   3.0823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2157
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2297
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 21.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  1.71E+009 
   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 = 250.1607 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  2.242E+005
      Log Koc:  5.351 

 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 = 1.662 (BCF = 45.9)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.642E+017  hours   (1.101E+016 days)
    Half-Life from Model Lake : 2.883E+018  hours   (1.201E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.94e-011       1.03         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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