ChemSpider 2D Image | XZ3850200 | C2H4N4

XZ3850200

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID10951

More details:

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

209-533-5 [EINECS]
4-Amino-1,2,4-triazole
4-Amino-4H-1,2,4-triazole
4H-1,2,4-Triazol-4-amin [German] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine [ACD/Index Name] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
584-13-4 [RN]
MFCD00003099 [MDL number]
XZ3850200
[1,2,4]Triazol-4-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O57Y04816H [DBID]
09550_FLUKA [DBID]
A81803_ALDRICH [DBID]
AI3-23640 [DBID]
AIDS074825 [DBID]
AIDS-074825 [DBID]
BRN 0107563 [DBID]
CCRIS 4693 [DBID]
NCGC00090928-01 [DBID]
NSC 3263 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 267.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 115.7±22.6 °C
    Index of Refraction: 1.739
    Molar Refractivity: 21.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.38
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.88
    ACD/LogD (pH 7.4): -0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.92
    Polar Surface Area: 57 Å2
    Polarizability: 8.4±0.5 10-24cm3
    Surface Tension: 80.7±7.0 dyne/cm
    Molar Volume: 52.6±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Modified Grain method)
    MP  (exp database):  82.5 deg C
    Subcooled liquid VP: 0.631 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):  1e+006
       log Kow used: -1.68 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.5839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  84.1 Pa (0.631 mm Hg)
  Log Koa (Koawin est  ): 5.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  6.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  4.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1000 E-12 cm3/molecule-sec
      Half-Life =   106.960 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+005  hours   (1.075E+004 days)
    Half-Life from Model Lake : 2.816E+006  hours   (1.173E+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       0.0489          2.57e+003    1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

    Click to predict properties on the Chemicalize site


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