ChemSpider 2D Image | 1H-Benzotriazole-5-carboxylic acid | C7H5N3O2

1H-Benzotriazole-5-carboxylic acid

  • Molecular FormulaC7H5N3O2
  • Average mass163.133 Da
  • Monoisotopic mass163.038177 Da
  • ChemSpider ID65749

More details:

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

1H-Benzotriazole-5-carboxylic acid [ACD/IUPAC Name]
1H-1,2,3-Benzotriazole-5-carboxylic acid [ACD/Index Name]
1H-1,2,3-Benzotriazole-6-carboxylic acid [ACD/Index Name]
1H-Benzotriazol-5-carbonsäure [German] [ACD/IUPAC Name]
1H-Benzotriazol-6-carbonsäure [German] [ACD/IUPAC Name]
1H-benzotriazole-6-carboxylic acid [ACD/IUPAC Name]
23814-12-2 [RN]
2H-1,2,3-benzotriazole-5-carboxylic acid
3H-Benzotriazole-5-carboxylic acid
49636-03-5 [RN]
More...

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

MFCD00012318 [DBID]
304239_ALDRICH [DBID]
AIDS020350 [DBID]
AIDS-020350 [DBID]
BAS 00015436 [DBID]
CCRIS 4693 [DBID]
CDS1_000213 [DBID]
DivK1c_001253 [DBID]
Maybridge1_002501 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 546.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 284.5±22.6 °C
    Index of Refraction: 1.763
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.40
    ACD/LogD (pH 7.4): -1.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 102.8±3.0 dyne/cm
    Molar Volume: 100.8±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  8427
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -9.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8467
   Biowin2 (Non-Linear Model)     :   0.9575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6284
   Biowin6 (MITI Non-Linear Model):   0.6505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8903 E-12 cm3/molecule-sec
      Half-Life =    12.014 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.25
      Log Koc:  1.941 

 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: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.535E+008  hours   (1.056E+007 days)
    Half-Life from Model Lake : 2.765E+009  hours   (1.152E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.92e-005       288          1000       
   Water     34.2            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 613 hr

    Click to predict properties on the Chemicalize site


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