ChemSpider 2D Image | 1,2,3-Benzotriazole | C6H5N3


  • Molecular FormulaC6H5N3
  • Average mass119.124 Da
  • Monoisotopic mass119.048347 Da
  • ChemSpider ID6950

More details:

Featured data source

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

1H-1,2,3-Benzotriazole [ACD/Index Name]
1H-Benzotriazol [German] [ACD/IUPAC Name]
1H-Benzotriazole [ACD/IUPAC Name]

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

Cobratec #99 [DBID]
MFCD00005699 [DBID]
12798_FLUKA [DBID]
AC-907/34124039 [DBID]
AI3-15984 [DBID]
AIDS045556 [DBID]
AIDS-045556 [DBID]
BRN 0112133 [DBID]
BT 120 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44868]
      yellow to beige solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be light sensitive. Incompatible with strong oxidizing agents, heavy metals. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 560 mg kg-1, SKN-RAT LD50 > 1000 mg kg-1, ORL-MUS LD50 615 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-44868]
      20/21/36/37/39 Novochemy [NC-44868]
      20/22-36-52/53 Alfa Aesar A15423
      9-26-36-60-61 Alfa Aesar A15423
      GHS07 Biosynth W-100172
      GHS07; GHS09 Novochemy [NC-44868]
      H302; H312; H319; H412 Biosynth W-100172
      H302-H332-H319-H412 Alfa Aesar A15423
      H332; H403 Novochemy [NC-44868]
      Harmful/Irritant SynQuest 3H31-1-Z6, 60443
      Harmful/Irritant/Light Sensitive SynQuest 3H31-1-Z6
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44868]
      P273; P280; P305+P351+P338 Biosynth W-100172
      P280h-P273-P305+P351+P338 Alfa Aesar A15423
      R52/1487 Novochemy [NC-44868]
      Safety glasses, adequate ventilation, gloves. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15423
      Warning Biosynth W-100172
      Warning Novochemy [NC-44868]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15423
    • Chemical Class:

      The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1<element>H</element>-1,2,3-triazole ring. ChEBI CHEBI:75331
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1469 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 95147; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      2629 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; CAS no: 95147; Active phase: TC-FFAP; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Kurose, K.; Yatagai, M., Components of the essential oils of Azadirachta indica A. Juss, Azadirachta siamensis Velton, and Azadirachta excelsa (Jack) Jacobs and their comparison, J. Wood Sci., 51, 2005, 185-188.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 359.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 185.7±12.2 °C
Index of Refraction: 1.715
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.77
ACD/KOC (pH 5.5): 164.56
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 7.95
ACD/KOC (pH 7.4): 149.33
Polar Surface Area: 42 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 74.0±3.0 dyne/cm
Molar Volume: 88.3±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) =  1.17
    Log Kow (Exper. database match) =  1.44
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.44
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-005  (Modified Grain method)
    MP  (exp database):  100 deg C
    BP  (exp database):  350 deg C
    Subcooled liquid VP: 0.000132 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):  5957
       log Kow used: 1.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.98e+004 mg/L (25 deg C)
        Exper. Ref:  DAVIS,LN ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30294 mg/L
    Wat Sol (Exper. database match) =  19800.00
       Exper. Ref:  DAVIS,LN ET AL. (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.473E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (exp database)
  Log Kaw used:  -5.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.7887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3906
   Biowin6 (MITI Non-Linear Model):   0.3935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 6.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0000 E-12 cm3/molecule-sec
      Half-Life =    10.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 0.409 (BCF = 2.563)
       log Kow used: 1.44 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4348  hours   (181.2 days)
    Half-Life from Model Lake : 4.753E+004  hours   (1980 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            257          1000       
   Water     32.4            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 541 hr


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