ChemSpider 2D Image | [1,2,3]Triazolo[4,5-e]benzotriazole-1,6-diol | C6H4N6O2

[1,2,3]Triazolo[4,5-e]benzotriazole-1,6-diol

  • Molecular FormulaC6H4N6O2
  • Average mass192.135 Da
  • Monoisotopic mass192.039566 Da
  • ChemSpider ID1472803

More details:

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

[1,2,3]Triazolo[4,5-e]benzotriazol-1,6-diol [German] [ACD/IUPAC Name]
[1,2,3]Triazolo[4,5-e]benzotriazole-1,6-diol [ACD/IUPAC Name]
[1,2,3]Triazolo[4,5-e]benzotriazole-1,6-diol [French] [ACD/IUPAC Name]
1,2,3-Triazolo[4,5-e][1,2,3]benzotriazole, 1,6-dihydro-1,6-dihydroxy- [ACD/Index Name]
1,6-dihydro-1,6-dihydroxybenzo[1,2-d:3,4-d']bistriazole
3,8-dihydroxytriazolo[4,5-e]benzotriazole
304870-17-5 [RN]
benzo[1,2-d:3,4-d']bis[1,2,3]triazole-1,6-diol
Benzo[1,2-d;3,4-d']bistriazole-1,6-diol

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

ZINC02294954 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 653.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 349.1±34.3 °C
    Index of Refraction: 2.210
    Molar Refractivity: 44.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.84
    ACD/LogD (pH 5.5): -1.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.67
    ACD/LogD (pH 7.4): -4.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 161.2±7.0 dyne/cm
    Molar Volume: 78.6±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  5968
       log Kow used: -1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.058E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6561
   Biowin2 (Non-Linear Model)     :   0.5696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7746  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  5.45E-005 Pa (4.09E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2800 E-12 cm3/molecule-sec
      Half-Life =     4.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.674E+004
      Log Koc:  4.224 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.34E+009  hours   (5.582E+007 days)
    Half-Life from Model Lake : 1.462E+010  hours   (6.09E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.02e-005       113          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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