ChemSpider 2D Image | 3-Amino-1,2,4-triazole | C2H4N4

3-Amino-1,2,4-triazole

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

More details:



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

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]
3-Amino-1,2,4-triazole [Wiki]
4H-1,2,4-Triazol-3-amine [ACD/Index Name]
61-82-5 [RN]
AMITROLE [BSI] [ISO]
ATA
T5MN DNJ CZ [WLN]
амитрол [Russian]
More...

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

Orga 414 [DBID]
45324_RIEDEL [DBID]
A8056_SIGMA [DBID]
AIDS020339 [DBID]
AIDS-020339 [DBID]
AO-090/25045001 [DBID]
C11261 [DBID]
Caswell No. 040 [DBID]
CCRIS 40 [DBID]
CHEBI:1448 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline powder. [herbicide] [Note: Odorless when pure.] NIOSH XZ3850000
      white powder or crystals Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details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ORL-RAT LD50 1100 mg kg-1, ORL-MUS LD50 14700 mg kg-1, IPR-MUS LD50 200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      13-36/37-61 Alfa Aesar A14871
      48/22-51/53-63 Alfa Aesar A14871
      9 Alfa Aesar A14871
      DANGER: Cancer risk, causes blood, liver, thyroid injury Alfa Aesar A14871
      GHS08; GHS09 Biosynth A-7200
      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
      Safety glasses, gloves, adequate ventilation. Treat as a possiblecarcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14871
      Warning Biosynth A-7200
      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
    • 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: 1.8±0.1 g/cm3
Boiling Point: 85.4±23.0 °C at 760 mmHg
Vapour Pressure: 69.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 5.4±22.6 °C
Index of Refraction: 1.823
Molar Refractivity: 20.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 90.0±7.0 dyne/cm
Molar Volume: 46.5±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) =  -0.47
    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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