ChemSpider 2D Image | 2-Chloro-1-(6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-phenylethanone | C21H22ClNO2

2-Chloro-1-(6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-phenylethanone

  • Molecular FormulaC21H22ClNO2
  • Average mass355.858 Da
  • Monoisotopic mass355.133911 Da
  • ChemSpider ID2816011

More details:

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

2-Chlor-1-(6-methoxy-2,2,4-trimethyl-1(2H)-chinolinyl)-2-phenylethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(6-méthoxy-2,2,4-triméthyl-1(2H)-quinoléinyl)-2-phényléthanone [French] [ACD/IUPAC Name]
2-Chloro-1-(6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-phenylethanone [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-phenyl- [ACD/Index Name]
2-chloro-1-(6-methoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-2-phenylethan-1-on e
2-chloro-1-(6-methoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-2-phenylethan-1-one
2-Chloro-1-(6-methoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-2-phenyl-ethanone
2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1(2H)-yl)-2-phenylethanone
2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-phenylethanone
733798-56-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 543.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.5±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2693.75
    ACD/KOC (pH 5.5): 9931.98
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2693.95
    ACD/KOC (pH 7.4): 9932.72
    Polar Surface Area: 30 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 305.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-007 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):  0.1536
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29114 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.7536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9371  (months      )
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1078
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8066
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  8.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3400 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 Hrs
   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): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.693E+004
      Log Koc:  4.567 

 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 = 3.421 (BCF = 2635)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.035E+006  hours   (2.931E+005 days)
    Half-Life from Model Lake : 7.674E+007  hours   (3.198E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00209         1.12         1000       
   Water     4.87            1.44e+003    1000       
   Soil      64.1            2.88e+003    1000       
   Sediment  31.1            1.3e+004     0          
     Persistence Time: 3.81e+003 hr

    Click to predict properties on the Chemicalize site


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