ChemSpider 2D Image | (1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl)methanamine | C11H14N4O

(1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl)methanamine

  • Molecular FormulaC11H14N4O
  • Average mass218.255 Da
  • Monoisotopic mass218.116760 Da
  • ChemSpider ID8712191

More details:

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

(1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl)methanamine
1-[1-(4-Methoxybenzyl)-1H-1,2,4-triazol-5-yl]methanamin [German] [ACD/IUPAC Name]
1-[1-(4-Methoxybenzyl)-1H-1,2,4-triazol-5-yl]methanamine [ACD/IUPAC Name]
1-[1-(4-Méthoxybenzyl)-1H-1,2,4-triazol-5-yl]méthanamine [French] [ACD/IUPAC Name]
199014-16-9 [RN]
1H-1,2,4-Triazole-5-methanamine, 1-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
(1-(4-Methoxybenzyl)-1H-1,2,4-triazol-5-yl)-methanamine
(1-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl)methylAmine
[199014-16-9] [RN]
[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 61.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.08
    Polar Surface Area: 66 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 175.3±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  2.007e+005
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -9.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2214
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6200
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 9.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  0.000661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.0502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8970 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+004
      Log Koc:  4.020 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.887E+007  hours   (2.036E+006 days)
    Half-Life from Model Lake : 5.331E+008  hours   (2.221E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000245        4.43         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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