ChemSpider 2D Image | 2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]aniline | C18H19N3O

2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]aniline

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID2078674

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

2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]aniline
2-{5-[4-(2-Methyl-2-propanyl)phenyl]-1,3,4-oxadiazol-2-yl}anilin [German] [ACD/IUPAC Name]
2-{5-[4-(2-Methyl-2-propanyl)phenyl]-1,3,4-oxadiazol-2-yl}aniline [ACD/IUPAC Name]
2-{5-[4-(2-Méthyl-2-propanyl)phényl]-1,3,4-oxadiazol-2-yl}aniline [French] [ACD/IUPAC Name]
2-{5-[4-(tert-butyl)phenyl]-1,3,4-oxadiazol-2-yl}aniline
Benzenamine, 2-[5-[4-(1,1-dimethylethyl)phenyl]-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
1,3,4-oxadiazole based compound, 5
159222-57-8 [RN]
2-(2-AMINOPHENYL)-5-(4-(TERT-BUTYL)PHENYL)-1,3,4-OXADIAZOLE
2-(5-(4-(tert-Butyl)phenyl)-1,3,4-oxadiazol-2-yl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_000667 [DBID]
ZINC00092298 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 457.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.2±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 951.23
ACD/KOC (pH 5.5): 4714.74
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 951.24
ACD/KOC (pH 7.4): 4714.77
Polar Surface Area: 65 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 258.2±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  15.08
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1902
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2038  (months      )
   Biowin4 (Primary Survey Model) :   3.1627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1837
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7781
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4679 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.736E+004
      Log Koc:  4.437 

 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 = 1.959 (BCF = 91.05)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.512E+007  hours   (2.713E+006 days)
    Half-Life from Model Lake : 7.104E+008  hours   (2.96E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000931        3            1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.71            1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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