ChemSpider 2D Image | {2-[4-(Dimethylamino)phenyl]-1(2H)-quinolinyl}(phenyl)methanone | C24H22N2O

{2-[4-(Dimethylamino)phenyl]-1(2H)-quinolinyl}(phenyl)methanone

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID200780

More details:






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

{2-[4-(Dimethylamino)phenyl]-1(2H)-chinolinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{2-[4-(Diméthylamino)phényl]-1(2H)-quinoléinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
{2-[4-(Dimethylamino)phenyl]-1(2H)-quinolinyl}(phenyl)methanone [ACD/IUPAC Name]
{2-[4-(Dimethylamino)phenyl]quinolin-1(2H)-yl}(phenyl)methanone
Methanone, [2-[4-(dimethylamino)phenyl]-1(2H)-quinolinyl]phenyl- [ACD/Index Name]
[2-[4-(dimethylamino)phenyl]-2H-quinolin-1-yl]-phenylmethanone
4-(1-benzoyl-1,2-dihydro-2-quinolinyl)-N,N-dimethylaniline
4-(1-benzoyl-1,2-dihydroquinolin-2-yl)-N,N-dimethylaniline
6318-15-6 [RN]
70132-87-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0019851.P001 [DBID]
CBMicro_020081 [DBID]
NSC25458 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 235.6±22.5 °C
Index of Refraction: 1.655
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3407.26
ACD/KOC (pH 5.5): 10887.23
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4440.58
ACD/KOC (pH 7.4): 14188.98
Polar Surface Area: 24 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 299.8±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-008 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):  0.2835
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -9.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.5604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1289  (months      )
   Biowin4 (Primary Survey Model) :   3.2587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1903
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1022
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 14.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  78.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.8836 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.856 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.84E+005
      Log Koc:  5.265 

 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 = 3.188 (BCF = 1543)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+008  hours   (5.353E+006 days)
    Half-Life from Model Lake : 1.402E+009  hours   (5.84E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00104         0.651        1000       
   Water     6.16            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  21              1.3e+004     0          
     Persistence Time: 3.41e+003 hr




                    

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