ChemSpider 2D Image | 5,6-Dimethyl-4-(4-methyl-1-piperazinyl)-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine | C21H27N5

5,6-Dimethyl-4-(4-methyl-1-piperazinyl)-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID6374300

More details:

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

5,6-Dimethyl-4-(4-methyl-1-piperazinyl)-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5,6-Dimethyl-4-(4-methyl-1-piperazinyl)-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
5,6-Diméthyl-4-(4-méthyl-1-pipérazinyl)-7-(2-phényléthyl)-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine, 5,6-dimethyl-4-(4-methyl-1-piperazinyl)-7-(2-phenylethyl)- [ACD/Index Name]
5,6-dimethyl-4-(4-methylpiperazin-1-yl)-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine
5,6-dimethyl-4-(4-methylpiperazin-1-yl)-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine
5,6-Dimethyl-4-(4-methyl-piperazin-1-yl)-7-phenethyl-7H-pyrrolo[2,3-d]pyrimidine
903184-72-5 [RN]
AC1OYZ9W
AGN-PC-0M7RNO
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.0±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 106.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 3.65
    ACD/KOC (pH 5.5): 17.14
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 542.15
    ACD/KOC (pH 7.4): 2543.66
    Polar Surface Area: 37 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 295.7±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-010  (Modified Grain method)
    Subcooled liquid VP: 7.28E-008 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):  7.285
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.757E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -12.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4627
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7147  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5668  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2920
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0670
 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):  9.71E-006 Pa (7.28E-008 mm Hg)
  Log Koa (Koawin est  ): 17.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  3.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.4156 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.262 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.787E+005
      Log Koc:  5.762 

 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 = 2.853 (BCF = 713.1)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.774E+011  hours   (7.391E+009 days)
    Half-Life from Model Lake : 1.935E+012  hours   (8.063E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.68e-007       0.809        1000       
   Water     3.45            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.85            3.89e+004    0          
     Persistence Time: 8.72e+003 hr

    Click to predict properties on the Chemicalize site


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