ChemSpider 2D Image | 5,6,7-Trichloro-1,4-dihydro-2,3-quinoxalinedione | C8H3Cl3N2O2

5,6,7-Trichloro-1,4-dihydro-2,3-quinoxalinedione

  • Molecular FormulaC8H3Cl3N2O2
  • Average mass265.481 Da
  • Monoisotopic mass263.925995 Da
  • ChemSpider ID9024619

More details:

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

2,3-Quinoxalinedione, 5,6,7-trichloro-1,4-dihydro- [ACD/Index Name]
5,6,7-Trichlor-1,4-dihydro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
5,6,7-Trichloro-1,4-dihydro-2,3-quinoxalinedione [ACD/IUPAC Name]
5,6,7-Trichloro-1,4-dihydro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
172215-97-3 [RN]
5,6,7-Trichloro-1,4-dihydro-quinoxaline-2,3-dione

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.81
ACD/KOC (pH 5.5): 250.39
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 8.83
ACD/KOC (pH 7.4): 139.76
Polar Surface Area: 58 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 157.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.48E-008 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):  234.3
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -9.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4942
   Biowin2 (Non-Linear Model)     :   0.1939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8843  (months      )
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2023
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6019
 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):  1.13E-005 Pa (8.48E-008 mm Hg)
  Log Koa (Koawin est  ): 11.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0976 E-12 cm3/molecule-sec
      Half-Life =     1.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.79
      Log Koc:  1.170 

 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 = 1.029 (BCF = 10.69)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+008  hours   (4.436E+006 days)
    Half-Life from Model Lake : 1.161E+009  hours   (4.839E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000857        25.4         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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