ChemSpider 2D Image | 2-(2-Chlorophenyl)-4-(1-piperidinyl)quinazoline | C19H18ClN3

2-(2-Chlorophenyl)-4-(1-piperidinyl)quinazoline

  • Molecular FormulaC19H18ClN3
  • Average mass323.819 Da
  • Monoisotopic mass323.118927 Da
  • ChemSpider ID798536

More details:

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

2-(2-Chlorophenyl)-4-(1-piperidinyl)quinazoline [ACD/IUPAC Name]
2-(2-Chlorophényl)-4-(1-pipéridinyl)quinazoline [French] [ACD/IUPAC Name]
2-(2-chlorophenyl)-4-(piperidin-1-yl)quinazoline
2-(2-Chlorphenyl)-4-(1-piperidinyl)chinazolin [German] [ACD/IUPAC Name]
Quinazoline, 2-(2-chlorophenyl)-4-(1-piperidinyl)- [ACD/Index Name]
2-(2-chlorophenyl)-4-piperidin-1-ylquinazoline
2-(2-Chloro-phenyl)-4-piperidin-1-yl-quinazoline
371937-36-9 [RN]

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

ZINC00499453 [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: 424.3±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±27.6 °C
    Index of Refraction: 1.649
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 38.55
    ACD/KOC (pH 5.5): 149.43
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1198.37
    ACD/KOC (pH 7.4): 4645.54
    Polar Surface Area: 29 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 259.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.3443
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.973E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2057
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0222  (months      )
   Biowin4 (Primary Survey Model) :   2.9272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1655
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0046
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  3.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5181 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.707E+005
      Log Koc:  5.432 

 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 = 3.278 (BCF = 1897)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.961E+006  hours   (1.65E+005 days)
    Half-Life from Model Lake : 4.321E+007  hours   (1.8E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00599         5.52         1000       
   Water     5.59            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  24.6            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

    Click to predict properties on the Chemicalize site


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