ChemSpider 2D Image | 3-(o-Butylphenyl)-5-phenyl-s-triazole | C18H19N3

3-(o-Butylphenyl)-5-phenyl-s-triazole

  • Molecular FormulaC18H19N3
  • Average mass277.364 Da
  • Monoisotopic mass277.157898 Da
  • ChemSpider ID119236

More details:

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

1H-1,2,4-Triazole, 5-(2-butylphenyl)-3-phenyl- [ACD/Index Name]
3-(2-butylphenyl)-5-phenyl-2H-1,2,4-triazole
3-(o-Butylphenyl)-5-phenyl-s-triazole
5-(2-Butylphenyl)-3-phenyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-(2-Butylphenyl)-3-phenyl-1H-1,2,4-triazole [ACD/IUPAC Name]
5-(2-Butylphényl)-3-phényl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
85303-88-4 [RN]
3-(2-Butyl-phenyl)-5-phenyl-1H-[1,2,4]triazole
91423-89-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL416908/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

969DL42Q8Q [DBID]
BRN 5579725 [DBID]
UNII:969DL42Q8Q [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: 481.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 216.1±19.7 °C
Index of Refraction: 1.593
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5012.12
ACD/KOC (pH 5.5): 15488.12
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4983.98
ACD/KOC (pH 7.4): 15401.14
Polar Surface Area: 42 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 250.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1.354
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.528E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -6.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9067
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0045
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.0159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.56 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4922 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.391E+006
      Log Koc:  6.143 

 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 = 2.986 (BCF = 968.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.185E+004  hours   (1744 days)
    Half-Life from Model Lake : 4.567E+005  hours   (1.903E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.616           22.3         1000       
   Water     16.3            360          1000       
   Soil      71.3            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 693 hr

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