ChemSpider 2D Image | 1-Hydroxy-7-azabenzotriazole | C5H4N4O

1-Hydroxy-7-azabenzotriazole

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID158005

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

1-Hydroxy-7-azabenzotriazole
39968-33-7 [RN]
3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol [ACD/IUPAC Name]
3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol [German] [ACD/IUPAC Name]
3H-[1,2,3]Triazolo[4,5-b]pyridin-3-ol [French] [ACD/IUPAC Name]
3H-[1,2,3]-Triazolo[4,5-b]pyridin-3-ol
57115-46-5 [RN]
HOAt
[39968-33-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00210053 [DBID]
TX8XYH09H0 [DBID]
CCRIS 4693 [DBID]
UNII:TX8XYH09H0 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 376.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 181.7±25.7 °C
    Index of Refraction: 1.836
    Molar Refractivity: 34.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.68
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.27
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 84.9±7.0 dyne/cm
    Molar Volume: 78.0±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) =  -0.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  292.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
        Subcooled liquid VP: 0.00102 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):  2.582e+004
           log Kow used: -0.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.4855e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.131E-009 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)         :   0.6827
       Biowin2 (Non-Linear Model)     :   0.7457
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3319
       Biowin6 (MITI Non-Linear Model):   0.2605
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5498
     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):  0.136 Pa (0.00102 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.21E-005 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000796 
           Mackay model           :  0.00176 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.1400 E-12 cm3/molecule-sec
          Half-Life =     9.382 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =   112.589 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1647
          Log Koc:  3.217 
    
     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: -0.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.13E-009 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 6.042E+005  hours   (2.517E+004 days)
        Half-Life from Model Lake : 6.591E+006  hours   (2.746E+005 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       0.0266          225          1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0714          3.24e+003    0          
         Persistence Time: 578 hr
    
    
    
    
                        

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