ChemSpider 2D Image | 2-(2,8-Dimethyl-4-oxo-1(4H)-quinolinyl)-N-(3,4-dimethylphenyl)acetamide | C21H22N2O2

2-(2,8-Dimethyl-4-oxo-1(4H)-quinolinyl)-N-(3,4-dimethylphenyl)acetamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID783331

More details:






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

1(4H)-Quinolineacetamide, N-(3,4-dimethylphenyl)-2,8-dimethyl-4-oxo- [ACD/Index Name]
2-(2,8-Dimethyl-4-oxo-1(4H)-chinolinyl)-N-(3,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2,8-Diméthyl-4-oxo-1(4H)-quinoléinyl)-N-(3,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(2,8-Dimethyl-4-oxo-1(4H)-quinolinyl)-N-(3,4-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-(2,8-dimethyl-4-oxoquinolin-1(4H)-yl)-N-(3,4-dimethylphenyl)acetamide
2-(2,8-dimethyl-4-oxoquinolin-1-yl)-N-(3,4-dimethylphenyl)acetamide
385421-44-3 [RN]
C21H22N2O2

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

ZINC00472640 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.79
ACD/KOC (pH 5.5): 4425.68
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 870.88
ACD/KOC (pH 7.4): 4426.12
Polar Surface Area: 49 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 282.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-011  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  0.7487
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3758 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7641
   Biowin2 (Non-Linear Model)     :   0.5017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9041  (months      )
   Biowin4 (Primary Survey Model) :   3.0549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1065
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0135
 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):  8.72E-007 Pa (6.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9185 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7029
      Log Koc:  3.847 

 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 = 2.077 (BCF = 119.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.327E+009  hours   (2.219E+008 days)
    Half-Life from Model Lake : 5.811E+010  hours   (2.421E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000171        2.87         1000       
   Water     7.18            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.21e+003 hr




                    

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