ChemSpider 2D Image | 7-Chloro-4-oxo-8-(4H-1,2,4-triazol-4-yl)-4,5-dihydro[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid | C12H6ClN7O3

7-Chloro-4-oxo-8-(4H-1,2,4-triazol-4-yl)-4,5-dihydro[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

  • Molecular FormulaC12H6ClN7O3
  • Average mass331.674 Da
  • Monoisotopic mass331.022064 Da
  • ChemSpider ID8016258

More details:

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

[1,2,4]Triazolo[1,5-a]quinoxaline-2-carboxylic acid, 7-chloro-4,5-dihydro-4-oxo-8-(4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
7-Chlor-4-oxo-8-(4H-1,2,4-triazol-4-yl)-4,5-dihydro[1,2,4]triazolo[1,5-a]chinoxalin-2-carbonsäure [German] [ACD/IUPAC Name]
7-Chloro-4-oxo-8-(4H-1,2,4-triazol-4-yl)-4,5-dihydro[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-chloro-4-oxo-8-(4H-1,2,4-triazol-4-yl)-4,5-dihydro[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylique [French] [ACD/IUPAC Name]
7-Chloro-4-oxo-8-[1,2,4]triazol-4-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CHEMBL267276
TQX-173

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.980
Molar Refractivity: 78.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 109.6±7.0 dyne/cm
Molar Volume: 158.1±7.0 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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 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):  23.81
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.104E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -23.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.8017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2680
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2502
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 23.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  8.99E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1778 E-12 cm3/molecule-sec
      Half-Life =     2.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  583.8
      Log Koc:  2.766 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+022  hours   (5.054E+020 days)
    Half-Life from Model Lake : 1.323E+023  hours   (5.514E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.7e-014        49.6         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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