ChemSpider 2D Image | 1-(4-Methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-5-amine | C17H14N6O

1-(4-Methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-5-amine

  • Molecular FormulaC17H14N6O
  • Average mass318.333 Da
  • Monoisotopic mass318.122894 Da
  • ChemSpider ID1610640

More details:

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

1-(4-Methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-5-amin [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-5-amine [ACD/IUPAC Name]
1-(4-Méthylphényl)-4-(3-phényl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-5-amine [French] [ACD/IUPAC Name]
1H-1,2,3-Triazol-5-amine, 1-(4-methylphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)- [ACD/Index Name]
MFCD06404825

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

ZINC02715893 [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: 576.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.4±32.9 °C
Index of Refraction: 1.735
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.14
ACD/KOC (pH 5.5): 893.57
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.14
ACD/KOC (pH 7.4): 893.57
Polar Surface Area: 96 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 224.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-011  (Modified Grain method)
    Subcooled liquid VP: 8.22E-009 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):  165
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  798.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5450
   Biowin2 (Non-Linear Model)     :   0.2607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2772
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4542
 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):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 16.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7758 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.298E+005
      Log Koc:  5.113 

 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 = 0.890 (BCF = 7.767)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.91E+013  hours   (7.957E+011 days)
    Half-Life from Model Lake : 2.083E+014  hours   (8.681E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       8.15e-008       21.8         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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