ChemSpider 2D Image | 9-Ethyl-6-oxo-6,9-dihydro-2H-[1,2,3]triazolo[4,5-h]quinoline-7-carboxylic acid | C12H10N4O3

9-Ethyl-6-oxo-6,9-dihydro-2H-[1,2,3]triazolo[4,5-h]quinoline-7-carboxylic acid

  • Molecular FormulaC12H10N4O3
  • Average mass258.233 Da
  • Monoisotopic mass258.075287 Da
  • ChemSpider ID8620633

More details:

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

2H-1,2,3-Triazolo[4,5-h]quinoline-7-carboxylic acid, 9-ethyl-6,9-dihydro-6-oxo- [ACD/Index Name]
9-Ethyl-6-oxo-6,9-dihydro-2H-[1,2,3]triazolo[4,5-h]chinolin-7-carbonsäure [German] [ACD/IUPAC Name]
9-Ethyl-6-oxo-6,9-dihydro-2H-[1,2,3]triazolo[4,5-h]quinoline-7-carboxylic acid [ACD/IUPAC Name]
Acide 9-éthyl-6-oxo-6,9-dihydro-2H-[1,2,3]triazolo[4,5-h]quinoléine-7-carboxylique [French] [ACD/IUPAC Name]
145548-82-9 [RN]
4-ETHYL-4,7-DIHYDROTRIAZOLO(4,5-H)QUINOLIN-7-ONE-6-CARBOXYLIC ACID
9-ethyl-6-oxo-2H,6H,9H-[1,2,3]triazolo[4,5-h]quinoline-7-carboxylic acid
9-ethyl-6-oxo-2H-[1,2,3]triazolo[4,5-h]quinoline-7-carboxylic acid
9-Ethyl-6-oxo-2H-triazolo[4,5-h]quinoline-7-carboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 501.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 257.0±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 163.8±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  3.131e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.777E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -15.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2304
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7619
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8920 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.2
      Log Koc:  2.231 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.74E+013  hours   (4.058E+012 days)
    Half-Life from Model Lake : 1.063E+015  hours   (4.427E+013 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       5.11e-009       13.9         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

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