ChemSpider 2D Image | 5-chloro-7-(trifluoromethyl)quinoxaline-2,3-diol | C9H4ClF3N2O2

5-chloro-7-(trifluoromethyl)quinoxaline-2,3-diol

  • Molecular FormulaC9H4ClF3N2O2
  • Average mass264.589 Da
  • Monoisotopic mass263.991333 Da
  • ChemSpider ID113411

More details:






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

2,3-Quinoxalinedione, 5-chloro-1,4-dihydro-7-(trifluoromethyl)- [ACD/Index Name]
5-Chlor-7-(trifluormethyl)-1,4-dihydro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
5-Chloro-7-(trifluoromethyl)-1,4-dihydro-2,3-quinoxalinedione [ACD/IUPAC Name]
5-Chloro-7-(trifluorométhyl)-1,4-dihydro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
5-chloro-7-(trifluoromethyl)quinoxaline-2,3-diol
153504-72-4 [RN]
2,3-Quinoxalinedione,5-chloro-1,4-dihydro-7-(trifluoromethyl)-
5-Chloro-1,4-dihydro-7-(trifluoromethyl)-2,3-quinoxalinedione
5-chloro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
5-Chloro-7-trifluoromethyl-1,4-dihydro-quinoxaline-2,3-dione

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

ACEA 1011 [DBID]
ACEA-1011 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.519
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 156.99
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 146.28
Polar Surface Area: 58 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 166.8±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.75E-007 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):  4032
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4388e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4101
   Biowin2 (Non-Linear Model)     :   0.0527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8199  (months      )
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4614
 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):  0.000117 Pa (8.75E-007 mm Hg)
  Log Koa (Koawin est  ): 8.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  5.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.00456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2838 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.028 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.13
      Log Koc:  1.898 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+006  hours   (6.003E+004 days)
    Half-Life from Model Lake : 1.572E+007  hours   (6.549E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0152          3.89         1000       
   Water     45.8            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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