ChemSpider 2D Image | (4-Phenyl-1-piperazinyl)(2-phenyl-4-quinolinyl)methanone | C26H23N3O

(4-Phenyl-1-piperazinyl)(2-phenyl-4-quinolinyl)methanone

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID1131659

More details:






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

(2-Phenyl-4-chinolinyl)(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Phényl-1-pipérazinyl)(2-phényl-4-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
(4-Phenyl-1-piperazinyl)(2-phenyl-4-quinolinyl)methanone [ACD/IUPAC Name]
(4-phenylpiperazin-1-yl)(2-phenylquinolin-4-yl)methanone
Methanone, (4-phenyl-1-piperazinyl)(2-phenyl-4-quinolinyl)- [ACD/Index Name]
(4-phenylpiperazin-1-yl)-(2-phenylquinolin-4-yl)methanone
(4-Phenyl-piperazin-1-yl)-(2-phenyl-quinolin-4-yl)-methanone
2-phenyl(4-quinolyl) 4-phenylpiperazinyl ketone
2-PHENYL-4-(4-PHENYLPIPERAZINE-1-CARBONYL)QUINOLINE
2-phenyl-4-[(4-phenyl-1-piperazinyl)carbonyl]quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01188435 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 720.19
ACD/KOC (pH 5.5): 3846.49
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.21
ACD/KOC (pH 7.4): 3905.35
Polar Surface Area: 36 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 322.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.45E-010 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):  0.6366
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.125E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -14.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8213
   Biowin2 (Non-Linear Model)     :   0.8157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0646  (months      )
   Biowin4 (Primary Survey Model) :   3.2072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2145
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2818
 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):  3.27E-008 Pa (2.45E-010 mm Hg)
  Log Koa (Koawin est  ): 18.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.8 
       Octanol/air (Koa) model:  1.93E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7410 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+006
      Log Koc:  6.015 

 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 = 2.656 (BCF = 453.2)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+013  hours   (6.787E+011 days)
    Half-Life from Model Lake : 1.777E+014  hours   (7.404E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.96e-006       1.26         1000       
   Water     7.95            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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