ChemSpider 2D Image | 4-aminotriazole | C2H4N4

4-aminotriazole

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID10563236

More details:






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

1H-1,2,3-Triazol-4-amin [German] [ACD/IUPAC Name]
1H-1,2,3-triazol-4-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,3-Triazol-4-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2,3-Triazol-5-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
4-aminotriazole
"1H-1,2,3-TRIAZOL-4-AMINE"
"2H-1,2,3-TRIAZOL-4-AMINE"
"3H-1,2,3-TRIAZOL-4-AMINE"|"1H-1,2,3-TRIAZOL-5-AMINE"
[30132-90-2] [RN]
1H-[1,2,3]Triazol-4-ylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 362.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 200.6±7.6 °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: -1.05
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.35
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.33
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) =  -0.93

 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):  0.00661  (Modified Grain method)
    Subcooled liquid VP: 0.0173 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):  7.934e+005
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.217E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.733
      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):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 6.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  1.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.000106 

 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): 7.55E-005 (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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+006  hours   (4.213E+004 days)
    Half-Life from Model Lake : 1.103E+007  hours   (4.596E+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       0.0125          46.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr




                    

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