ChemSpider 2D Image | 5,7,7-Trichloro-8(7H)-quinolinone | C9H4Cl3NO

5,7,7-Trichloro-8(7H)-quinolinone

  • Molecular FormulaC9H4Cl3NO
  • Average mass248.493 Da
  • Monoisotopic mass246.935852 Da
  • ChemSpider ID9797669

More details:

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

5,7,7-Trichlor-8(7H)-chinolinon [German] [ACD/IUPAC Name]
5,7,7-Trichloro-8(7H)-quinoléinone [French] [ACD/IUPAC Name]
5,7,7-Trichloro-8(7H)-quinolinone [ACD/IUPAC Name]
8(7H)-Quinolinone, 5,7,7-trichloro- [ACD/Index Name]
687638-05-7 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 396.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.4±27.9 °C
Index of Refraction: 1.633
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.46
ACD/KOC (pH 5.5): 761.24
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.46
ACD/KOC (pH 7.4): 761.24
Polar Surface Area: 30 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 154.9±5.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000633 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):  99.91
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3475.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0366
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6817  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1588
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3472
 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):  0.0844 Pa (0.000633 mm Hg)
  Log Koa (Koawin est  ): 10.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  0.492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1863 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  697.4
      Log Koc:  2.843 

 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 = 0.608 (BCF = 4.058)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+006  hours   (1.257E+005 days)
    Half-Life from Model Lake :  3.29E+007  hours   (1.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.000718        15.1         1000       
   Water     8.55            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.78e+003 hr

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