ChemSpider 2D Image | [2-(3,4-Dimethylphenyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanone | C28H26N4O3

[2-(3,4-Dimethylphenyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID3480409

More details:






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

[2-(3,4-Dimethylphenyl)-4-chinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2-(3,4-Diméthylphényl)-4-quinoléinyl][4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[2-(3,4-Dimethylphenyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Methanone, [2-(3,4-dimethylphenyl)-4-quinolinyl][4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
[2-(3,4-dimethylphenyl)quinolin-4-yl][4-(4-nitrophenyl)piperazin-1-yl]methanone
2-(3,4-dimethylphenyl)-4-[(4-{4-nitrophenyl}-1-piperazinyl)carbonyl]quinoline
MFCD02174395

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

AK-968/15359056 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 714.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3982.65
ACD/KOC (pH 5.5): 13078.39
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4048.23
ACD/KOC (pH 7.4): 13293.77
Polar Surface Area: 82 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 366.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  0.01503
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -16.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3346
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5612
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3895
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 22.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  3.26E+009 
   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 =  83.2275 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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    :  3.198E+006
      Log Koc:  6.505 

 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 = 3.359 (BCF = 2284)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.687E+015  hours   (1.536E+014 days)
    Half-Life from Model Lake : 4.022E+016  hours   (1.676E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       4.06e-007       3.08         1000       
   Water     2.41            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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