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Search term: UNPBPOSGHGAKDM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-isobutyl-1H-1,2,4-triazol-5-amine | C6H12N4

3-isobutyl-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC6H12N4
  • Average mass140.186 Da
  • Monoisotopic mass140.106201 Da
  • ChemSpider ID3569484

More details:

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

1H-1,2,4-Triazol-3-amine, 5-(2-methylpropyl)- [ACD/Index Name]
1H-1,2,4-triazol-5-amine, 3-(2-methylpropyl)-
3-isobutyl-1H-1,2,4-triazol-5-amine
4H-1,2,4-triazol-3-amine, 5-(2-methylpropyl)-
5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine
5-(2-Methylpropyl)-4H-1,2,4-triazol-3-amine
5-Isobutyl-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
5-Isobutyl-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
5-Isobutyl-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
5-isobutyl-4H-1,2,4-triazol-3-amine
More...

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

MFCD05182319 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 325.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 176.8±10.4 °C
    Index of Refraction: 1.564
    Molar Refractivity: 39.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.16
    ACD/KOC (pH 5.5): 36.44
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.42
    ACD/KOC (pH 7.4): 44.78
    Polar Surface Area: 68 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 122.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  4569
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8995e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.550E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5017
   Biowin2 (Non-Linear Model)     :   0.4227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0318
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1115
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 8.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9696 E-12 cm3/molecule-sec
      Half-Life =     2.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.7
      Log Koc:  2.336 

 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 = 0.438 (BCF = 2.742)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.987E+005  hours   (2.078E+004 days)
    Half-Life from Model Lake : 5.441E+006  hours   (2.267E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.016           64.7         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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