ChemSpider 2D Image | 2-chloro-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone | C15H20ClNO

2-chloro-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone

  • Molecular FormulaC15H20ClNO
  • Average mass265.778 Da
  • Monoisotopic mass265.123352 Da
  • ChemSpider ID2396600

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

2-Chlor-1-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(2,2,4,6-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
2-Chloro-1-(2,2,4,6-tétraméthyl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-Chloro-1-(2,2,4,6-tetramethyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(2,2,4,6-tetramethyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
2-chloro-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1(2H)-yl)ethanone
2-chloro-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone
364745-60-8 [RN]
Ethanone, 2-chloro-1-(3,4-dihydro-2,2,4,6-tetramethyl-1(2H)-quinolinyl)- [ACD/Index Name]
[364745-60-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02927312 [DBID]
MFCD02240001 [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: 408.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.7±28.7 °C
    Index of Refraction: 1.524
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1169.13
    ACD/KOC (pH 5.5): 5464.58
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1169.30
    ACD/KOC (pH 7.4): 5465.40
    Polar Surface Area: 20 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 244.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  4.364
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.596 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 :   7.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.981E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6452
   Biowin2 (Non-Linear Model)     :   0.3785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0226  (months      )
   Biowin4 (Primary Survey Model) :   3.2786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2435
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1528
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0197 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2283
      Log Koc:  3.358 

 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 = 2.587 (BCF = 386.5)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+004  hours   (535.4 days)
    Half-Life from Model Lake : 1.403E+005  hours   (5846 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.145           11.2         1000       
   Water     10.7            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  6.13            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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