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ChemSpider 2D Image | Amitrole | C2H4N4


  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID1577

More details:

Featured data source

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

Amitrole [BSI] [ISO]
1H-1,2,4-Triazol-3-amin [German] [ACD/IUPAC Name]
1H-1,2,4-Triazol-3-amine [ACD/IUPAC Name]
1H-1,2,4-Triazol-3-amine [French] [ACD/IUPAC Name]
200-521-5 [EINECS]
3-Amino-1,2,4-triazole [Wiki]
4H-1,2,4-Triazol-3-amine [ACD/Index Name] [ACD/IUPAC Name]

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

MFCD00005230 [DBID]
MFCD00053362 [DBID]
Orga 414 [DBID]
XZ3850000 [DBID]
A-7200 [DBID]
AIDS020339 [DBID]
AIDS-020339 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline powder. [herbicide] [Note: Odorless when pure.] NIOSH XZ3850000
      Not Available Novochemy [NC-14207]
      white powder or crystals OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with iron, copper, aluminium, acids, alkalies,strong oxidizing agents, acid chlorides, acid anhydrides. Formschelates with some metals. Moisture sensitive. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1100 mg kg-1, ORL-MUS LD50 14700 mg kg-1, IPR-MUS LD50 200 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      13-36/37-61 Alfa Aesar A14871
      20/21/22 Novochemy [NC-14207]
      20/21/36/37/39 Novochemy [NC-14207]
      48/22-51/53-63 Alfa Aesar A14871
      9 Alfa Aesar A14871
      DANGER: Cancer risk, causes blood, liver, thyroid injury Alfa Aesar A14871
      GHS07; GHS09 Novochemy [NC-14207]
      GHS08; GHS09 Biosynth A-7200
      H304; H332 Novochemy [NC-14207]
      H361; H373; H411 Biosynth A-7200
      H361d-H373-H411 Alfa Aesar A14871
      Harmful/Teratogenic SynQuest 3H30-1-A2, 68133
      P260-P281-P273-P308+P313-P405-P501a Alfa Aesar A14871
      P273; P281 Biosynth A-7200
      P305+P351+P338; P376; P270 Novochemy [NC-14207]
      R22 Novochemy [NC-14207]
      Safety glasses, gloves, adequate ventilation. Treat as a possiblecarcinogen. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14871
      Warning Biosynth A-7200
      Warning Novochemy [NC-14207]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14871
      Xn,N Abblis Chemicals AB1001373
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XZ3850000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH XZ3850000
    • Symptoms:

      Irritation eyes, skin; dyspnea (breathing difficulty), muscle spasms, ataxia, anorexia, salivation, increased body temperature; lassitude (weakness, exhaustion), skin dryness, depression (thyroid func tion suppression) NIOSH XZ3850000
    • Target Organs:

      Eyes, skin, thyroid Cancer Site [in animals: liver, thyroid & pituitary gland tumors] NIOSH XZ3850000
    • Incompatibility:

      Light (decomposes), strong oxidizers [Note: Corrosive to iron, aluminum & copper.] NIOSH XZ3850000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH XZ3850000
    • Exposure Limits:

      NIOSH REL : Ca TWA 0.2 mg/m 3 See Appendix A OSHA PEL ?: none NIOSH XZ3850000
    • Chemical Class:

      A member of the class of triazoles that is 1<element>H</element>-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops bec ause it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. ChEBI CHEBI:40036
    • Therapeutical Effect:

      catalase inhibitor Microsource [01505154]
    • Drug Status:

      experimental Microsource [01505154]
    • Compound Source:

      synthetic Microsource [01505154]
  • Gas Chromatography
    • Retention Index (Kovats):

      1102 (estimated with error: 83) NIST Spectra mainlib_291209, replib_19361, replib_59429, replib_230088
      1300 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 61825; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1324 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 61825; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 347.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 190.7±10.4 °C
Index of Refraction: 1.670
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.25
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.59
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.20
Polar Surface Area: 68 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 105.5±3.0 dyne/cm
Molar Volume: 56.5±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) =  -0.47
    Log Kow (Exper. database match) =  -0.86
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000735  (Modified Grain method)
    MP  (exp database):  159 deg C
    VP  (exp database):  4.40E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.31E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.967e+005
       log Kow used: -0.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.8e+005 mg/L (25 deg C)
        Exper. Ref:  MARTIN,H & WORTHING,CR (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  280000.00
       Exper. Ref:  MARTIN,H & WORTHING,CR (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.21E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (exp database)
  Log Kaw used:  -11.044  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4738
   Biowin2 (Non-Linear Model)     :   0.4770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3125
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5208 E-12 cm3/molecule-sec
      Half-Life =     1.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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: -0.86 (expkow database)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.429E+009  hours   (1.012E+008 days)
    Half-Life from Model Lake :  2.65E+010  hours   (1.104E+009 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       5.21e-006       46.5         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


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