ChemSpider 2D Image | 1H-1,2,4-triazole-3-ethanamine, 5-amino- | C4H9N5

1H-1,2,4-triazole-3-ethanamine, 5-amino-

  • Molecular FormulaC4H9N5
  • Average mass127.148 Da
  • Monoisotopic mass127.085793 Da
  • ChemSpider ID171681

More details:

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

1H-1,2,4-triazole-3-ethanamine, 5-amino-
1H-1,2,4-Triazole-5-ethanamine, 3-amino- [ACD/Index Name]
3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine
3-(2-aminoethyl)-1H-1,2,4-triazol-5-ylamine
5-(2-Aminoethyl)-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
5-(2-Aminoethyl)-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
5-(2-Aminoéthyl)-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
56436-29-4 [RN]
MFCD00985226 [MDL number]
1H-1,2,4-Triazole, 3-amino-5-(2-aminoethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0118948 [DBID]
EU-0033656 [DBID]
Iem 759 [DBID]
ZERO/005190 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 403.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 226.4±16.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 34.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -1.56
    ACD/LogD (pH 5.5): -4.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 90.3±3.0 dyne/cm
    Molar Volume: 93.0±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) =  -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000439 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: -1.26 (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:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.549E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (KowWin est)
  Log Kaw used:  -11.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.7277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2032
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6398
 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):  0.0585 Pa (0.000439 mm Hg)
  Log Koa (Koawin est  ): 10.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-005 
       Octanol/air (Koa) model:  0.00406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9328 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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: -1.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+009  hours   (3.379E+008 days)
    Half-Life from Model Lake : 8.848E+010  hours   (3.687E+009 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       1.14e-006       7.8          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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