ChemSpider 2D Image | 2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone | C15H18ClNO2

2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone

  • Molecular FormulaC15H18ClNO2
  • Average mass279.762 Da
  • Monoisotopic mass279.102600 Da
  • ChemSpider ID700998

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

2-Chlor-1-(6-methoxy-2,2,4-trimethyl-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(6-méthoxy-2,2,4-triméthyl-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-Chloro-1-(6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-chloro-1-(6-methoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
2-Chloro-1-(6-methoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-ethanone
2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1(2H)-yl)ethanone
2-chloro-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone
375833-63-9 [RN]
Ethanone, 2-chloro-1-(6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)- [ACD/Index Name]
[375833-63-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02927309 [DBID]
MFCD02240453 [DBID]
ZINC00308547 [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: 462.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.82
    ACD/KOC (pH 5.5): 1464.92
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.83
    ACD/KOC (pH 7.4): 1465.04
    Polar Surface Area: 30 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 243.7±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-005 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):  10.75
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.143E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.5986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0833  (months      )
   Biowin4 (Primary Survey Model) :   3.4726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3523
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5548
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0423 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 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): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1003
      Log Koc:  3.001 

 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 = 2.162 (BCF = 145.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.048E+005  hours   (2.103E+004 days)
    Half-Life from Model Lake : 5.507E+006  hours   (2.295E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00748         1.13         1000       
   Water     10              1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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