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Search term: MF = 'C_{19}H_{20}N_{4}'
ChemSpider 2D Image | 4-(4-Methyl-1-piperidinyl)-2-(4-pyridinyl)quinazoline | C19H20N4

4-(4-Methyl-1-piperidinyl)-2-(4-pyridinyl)quinazoline

  • Molecular FormulaC19H20N4
  • Average mass304.389 Da
  • Monoisotopic mass304.168793 Da
  • ChemSpider ID620005

More details:

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

4-(4-Methyl-1-piperidinyl)-2-(4-pyridinyl)chinazolin [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperidinyl)-2-(4-pyridinyl)quinazoline [ACD/IUPAC Name]
4-(4-Méthyl-1-pipéridinyl)-2-(4-pyridinyl)quinazoline [French] [ACD/IUPAC Name]
4-(4-methylpiperidin-1-yl)-2-(pyridin-4-yl)quinazoline
4-(4-Methyl-piperidin-1-yl)-2-pyridin-4-yl-quinazoline
Quinazoline, 4-(4-methyl-1-piperidinyl)-2-(4-pyridinyl)- [ACD/Index Name]
332850-31-4 [RN]
4-(4-methylpiperidin-1-yl)-2-pyridin-4-ylquinazoline
4-(4-methylpiperidino)-2-(4-pyridyl)quinazoline
cid_710947

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

BAS 01839328 [DBID]
EU-0007086 [DBID]
MLS000110003 [DBID]
SMR000105936 [DBID]
ZINC00102178 [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: 425.2±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.0±27.6 °C
    Index of Refraction: 1.628
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 121.34
    ACD/KOC (pH 5.5): 888.69
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.85
    ACD/KOC (pH 7.4): 1741.96
    Polar Surface Area: 42 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 260.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  1.22
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -10.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2428
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0575  (months      )
   Biowin4 (Primary Survey Model) :   3.1018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1543
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8813
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 15.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6639 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.652E+005
      Log Koc:  5.424 

 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 = 2.886 (BCF = 769.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+009  hours   (6.832E+007 days)
    Half-Life from Model Lake : 1.789E+010  hours   (7.453E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       1.39e-005       4.87         1000       
   Water     7.28            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

    Click to predict properties on the Chemicalize site


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