ChemSpider 2D Image | 2-(3-Pyridinyl)-4-(1-pyrrolidinyl)quinazoline | C17H16N4

2-(3-Pyridinyl)-4-(1-pyrrolidinyl)quinazoline

  • Molecular FormulaC17H16N4
  • Average mass276.336 Da
  • Monoisotopic mass276.137512 Da
  • ChemSpider ID627797

More details:

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

2-(3-Pyridinyl)-4-(1-pyrrolidinyl)chinazolin [German] [ACD/IUPAC Name]
2-(3-Pyridinyl)-4-(1-pyrrolidinyl)quinazoline [ACD/IUPAC Name]
2-(3-Pyridinyl)-4-(1-pyrrolidinyl)quinazoline [French] [ACD/IUPAC Name]
2-(pyridin-3-yl)-4-(pyrrolidin-1-yl)quinazoline
Quinazoline, 2-(3-pyridinyl)-4-(1-pyrrolidinyl)- [ACD/Index Name]
2-pyridin-3-yl-4-pyrrolidin-1-ylquinazoline
2-Pyridin-3-yl-4-pyrrolidin-1-yl-quinazoline
381201-40-7 [RN]

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

ZINC00119426 [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: 399.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.6±26.8 °C
    Index of Refraction: 1.668
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 62.71
    ACD/KOC (pH 5.5): 628.92
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.42
    ACD/KOC (pH 7.4): 796.46
    Polar Surface Area: 42 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 223.0±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
    Subcooled liquid VP: 9E-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):  10.58
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.736E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2562
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1195  (months      )
   Biowin4 (Primary Survey Model) :   3.1423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0837
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8412
 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):  0.00012 Pa (9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  95.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8517 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.877E+004
      Log Koc:  4.948 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.749E+009  hours   (1.146E+008 days)
    Half-Life from Model Lake : 2.999E+010  hours   (1.25E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       3.73e-006       6.28         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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