ChemSpider 2D Image | [2-(3,4-Dimethylphenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone | C25H28N2O

[2-(3,4-Dimethylphenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone

  • Molecular FormulaC25H28N2O
  • Average mass372.503 Da
  • Monoisotopic mass372.220154 Da
  • ChemSpider ID2137806

More details:

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

[2-(3,4-Dimethylphenyl)-4-chinolinyl](3,5-dimethyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[2-(3,4-Diméthylphényl)-4-quinoléinyl](3,5-diméthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[2-(3,4-Dimethylphenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(3,4-dimethylphenyl)-4-quinolinyl](3,5-dimethyl-1-piperidinyl)- [ACD/Index Name]
[2-(3,4-dimethylphenyl)quinolin-4-yl](3,5-dimethylpiperidin-1-yl)methanone
[2-(3,4-dimethylphenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
[2-(3,4-Dimethyl-phenyl)-quinolin-4-yl]-(3,5-dimethyl-piperidin-1-yl)-methanone
2-(3,4-dimethylphenyl)(4-quinolyl) 3,5-dimethylpiperidyl ketone
2-(3,4-dimethylphenyl)-4-[(3,5-dimethyl-1-piperidinyl)carbonyl]quinoline
352677-65-7 [RN]
More...

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

AK-968/11987078 [DBID]
BIM-0028321.P001 [DBID]
CBMicro_028195 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.4±26.8 °C
    Index of Refraction: 1.598
    Molar Refractivity: 115.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6015.23
    ACD/KOC (pH 5.5): 17549.22
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6137.86
    ACD/KOC (pH 7.4): 17906.97
    Polar Surface Area: 33 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 339.7±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-009 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):  0.03879
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8897
   Biowin2 (Non-Linear Model)     :   0.8270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0359
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6791
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  2.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1607 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.041E+006
      Log Koc:  6.310 

 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 = 3.868 (BCF = 7382)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.871E+009  hours   (2.029E+008 days)
    Half-Life from Model Lake : 5.314E+010  hours   (2.214E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.000215        5.02         1000       
   Water     2.57            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 5.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement