ChemSpider 2D Image | 5-Phenyl-3-(2,4-xylyl)-s-triazole | C16H15N3

5-Phenyl-3-(2,4-xylyl)-s-triazole

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID119239

More details:

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

1H-1,2,4-Triazole, 5-(2,4-dimethylphenyl)-3-phenyl- [ACD/Index Name]
5-(2,4-Dimethylphenyl)-3-phenyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-(2,4-Dimethylphenyl)-3-phenyl-1H-1,2,4-triazole [ACD/IUPAC Name]
5-(2,4-Diméthylphényl)-3-phényl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
5-Phenyl-3-(2,4-xylyl)-s-triazole
85303-90-8 [RN]
3-(2,4-Dimethyl-phenyl)-5-phenyl-1H-[1,2,4]triazole
91423-90-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL277729/
s-Triazole, 5-phenyl-3-(2,4-xylyl)-

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

80EIO64E1H [DBID]
BRN 5552524 [DBID]
UNII:80EIO64E1H [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: 458.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 209.8±24.5 °C
Index of Refraction: 1.614
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1186.22
ACD/KOC (pH 5.5): 5520.62
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1182.39
ACD/KOC (pH 7.4): 5502.78
Polar Surface Area: 42 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 217.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  12.03
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8663
   Biowin2 (Non-Linear Model)     :   0.9185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1191
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4527
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 10.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.00395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.24 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2527 E-12 cm3/molecule-sec
      Half-Life =     0.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.428E+005
      Log Koc:  5.535 

 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 = 2.273 (BCF = 187.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.404E+004  hours   (3502 days)
    Half-Life from Model Lake :  9.17E+005  hours   (3.821E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.159           19.4         1000       
   Water     12.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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