ChemSpider 2D Image | 3-(1,2,4-triazol-1-ylmethyl)aniline | C9H10N4

3-(1,2,4-triazol-1-ylmethyl)aniline

  • Molecular FormulaC9H10N4
  • Average mass174.202 Da
  • Monoisotopic mass174.090546 Da
  • ChemSpider ID4982492

More details:

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

127988-22-1 [RN]
3-((1H-1,2,4-Triazol-1-yl)methyl)aniline
3-(1,2,4-triazol-1-ylmethyl)aniline
3-(1H-1,2,4-Triazol-1-ylmethyl)anilin [German] [ACD/IUPAC Name]
3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)ANILINE [ACD/IUPAC Name]
3-(1H-1,2,4-Triazol-1-ylméthyl)aniline [French] [ACD/IUPAC Name]
3-[(1H-1,2,4-Triazol-1-yl)methyl]aniline
Benzenamine, 3-(1H-1,2,4-triazol-1-ylmethyl)- [ACD/Index Name]
MFCD08060528 [MDL number]
[127988-22-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS339153 [DBID]
AIDS-339153 [DBID]
ZINC05177701 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 407.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.3±29.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 50.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 36.97
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 39.38
    Polar Surface Area: 57 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 137.4±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000507 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):  1.89e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.538E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4309
   Biowin2 (Non-Linear Model)     :   0.2023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0216
 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):  0.0676 Pa (0.000507 mm Hg)
  Log Koa (Koawin est  ): 8.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  2.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.00196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1657
      Log Koc:  3.219 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.309E+005  hours   (3.462E+004 days)
    Half-Life from Model Lake : 9.065E+006  hours   (3.777E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0112          1.28         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 937 hr

    Click to predict properties on the Chemicalize site


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