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Search term: IHFYJLOOWUDKMZ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 6,8-Dichloro-2,3-dihydro-4(1H)-quinolinone | C9H7Cl2NO

6,8-Dichloro-2,3-dihydro-4(1H)-quinolinone

  • Molecular FormulaC9H7Cl2NO
  • Average mass216.064 Da
  • Monoisotopic mass214.990463 Da
  • ChemSpider ID669198

More details:

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

4(1H)-Quinolinone, 6,8-dichloro-2,3-dihydro- [ACD/Index Name]
6,8-Dichlor-2,3-dihydro-4(1H)-chinolinon [German] [ACD/IUPAC Name]
6,8-Dichloro-2,3-dihydro-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
6,8-Dichloro-2,3-dihydro-4(1H)-quinolinone [ACD/IUPAC Name]
6,8-dichloro-2,3-dihydroquinolin-4(1H)-one
36054-22-5 [RN]
6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-one
6,8-dichloro-2,3-dihydro-1H-quinolin-4-one
MFCD00553015

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

BIM-0013170.P001 [DBID]
CBMicro_013179 [DBID]
ZINC00240683 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 379.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.0±27.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.36
    ACD/KOC (pH 5.5): 2650.13
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.36
    ACD/KOC (pH 7.4): 2650.14
    Polar Surface Area: 29 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 152.7±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.000746 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):  2.395e+004
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6414.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -7.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2744
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2051
 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):  0.0995 Pa (0.000746 mm Hg)
  Log Koa (Koawin est  ): 8.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  6.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.00521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2732 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140855 E-17 cm3/molecule-sec
      Half-Life =     8.136 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.5
      Log Koc:  2.197 

 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 = 0.370 (BCF = 2.342)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.825E+005  hours   (1.594E+004 days)
    Half-Life from Model Lake : 4.173E+006  hours   (1.739E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0241          3.54         1000       
   Water     35.7            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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