ChemSpider 2D Image | 3-[5-(4-Methoxyphenyl)-1H-pyrazol-1-yl]-5-methyl-4H-1,2,4-triazol-4-amine | C13H14N6O

3-[5-(4-Methoxyphenyl)-1H-pyrazol-1-yl]-5-methyl-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC13H14N6O
  • Average mass270.290 Da
  • Monoisotopic mass270.122894 Da
  • ChemSpider ID1214264

More details:

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

3-[5-(4-Methoxyphenyl)-1H-pyrazol-1-yl]-5-methyl-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[5-(4-Methoxyphenyl)-1H-pyrazol-1-yl]-5-methyl-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[5-(4-Méthoxyphényl)-1H-pyrazol-1-yl]-5-méthyl-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-[5-(4-methoxyphenyl)-1H-pyrazol-1-yl]-5-methyl- [ACD/Index Name]
3-[5-(4-methoxyphenyl)-1H-pyrazol-1-yl]-5-methyl-4H-1,2,4-triazol-4-ylamine
321998-15-6 [RN]
MFCD01315371 [MDL number]

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

ZINC01383497 [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: 551.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±30.7 °C
    Index of Refraction: 1.700
    Molar Refractivity: 74.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.51
    ACD/KOC (pH 5.5): 147.32
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.51
    ACD/KOC (pH 7.4): 147.34
    Polar Surface Area: 84 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 193.6±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-009  (Modified Grain method)
    Subcooled liquid VP: 4.52E-007 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):  996.6
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -14.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.8804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1944
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0098
 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):  6.03E-005 Pa (4.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0498 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9687 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.494E+004
      Log Koc:  4.174 

 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.717E+013  hours   (1.549E+012 days)
    Half-Life from Model Lake : 4.054E+014  hours   (1.689E+013 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       1.26e-009       3.25         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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