ChemSpider 2D Image | 4-(4-Methyl-1-piperazinyl)-2-(3-pyridinyl)quinazoline | C18H19N5

4-(4-Methyl-1-piperazinyl)-2-(3-pyridinyl)quinazoline

  • Molecular FormulaC18H19N5
  • Average mass305.377 Da
  • Monoisotopic mass305.164032 Da
  • ChemSpider ID761676

More details:






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

4-(4-Methyl-1-piperazinyl)-2-(3-pyridinyl)chinazolin [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-2-(3-pyridinyl)quinazoline [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)-2-(3-pyridinyl)quinazoline [French] [ACD/IUPAC Name]
4-(4-methylpiperazin-1-yl)-2-(pyridin-3-yl)quinazoline
Quinazoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)- [ACD/Index Name]
378768-27-5 [RN]
4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylquinazoline
4-(4-Methyl-piperazin-1-yl)-2-pyridin-3-yl-quinazoline
4-(4-methylpiperazino)-2-(3-pyridyl)quinazoline

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

MLS000107333 [DBID]
NCGC00011158 [DBID]
PCOP-383646 [DBID]
SMR000111704 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 422.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.0±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.60
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 23.78
    ACD/KOC (pH 7.4): 304.29
    Polar Surface Area: 45 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 251.8±3.0 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) =  2.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  465.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
        Subcooled liquid VP: 2.01E-007 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):  916
           log Kow used: 2.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7370.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.377E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.46  (KowWin est)
      Log Kaw used:  -14.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.728
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0371
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8005  (months      )
       Biowin4 (Primary Survey Model) :   2.8124  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2545
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9956
     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):  2.68E-005 Pa (2.01E-007 mm Hg)
      Log Koa (Koawin est  ): 16.728
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.112 
           Octanol/air (Koa) model:  1.31E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.802 
           Mackay model           :  0.9 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 135.3683 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.948 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.124E+005
          Log Koc:  5.051 
    
     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 = 1.197 (BCF = 15.73)
           log Kow used: 2.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.751E+012  hours   (3.23E+011 days)
        Half-Life from Model Lake : 8.456E+013  hours   (3.523E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.99  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.89  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       5.22e-009       1.9          1000       
       Water     15.2            1.44e+003    1000       
       Soil      84.7            2.88e+003    1000       
       Sediment  0.121           1.3e+004     0          
         Persistence Time: 2.33e+003 hr
    
    
    
    
                        

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