ChemSpider 2D Image | 4-(5-Butyl-1,3,4-oxadiazol-2-yl)aniline | C12H15N3O

4-(5-Butyl-1,3,4-oxadiazol-2-yl)aniline

  • Molecular FormulaC12H15N3O
  • Average mass217.267 Da
  • Monoisotopic mass217.121506 Da
  • ChemSpider ID2044151

More details:

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

100933-82-2 [RN]
4-(5-Butyl-1,3,4-oxadiazol-2-yl)anilin [German] [ACD/IUPAC Name]
4-(5-Butyl-1,3,4-oxadiazol-2-yl)aniline [ACD/IUPAC Name]
4-(5-Butyl-1,3,4-oxadiazol-2-yl)aniline [French] [ACD/IUPAC Name]
4-(5-Butyl-1,3,4-oxadiazol-2-yl)benzenamine
4-(5-Butyl-1,3,4-oxadiazol-2-yl)phenylamine
4-[5-(But-1-yl)-1,3,4-oxadiazol-2-yl]aniline
Benzenamine, 4-(5-butyl-1,3,4-oxadiazol-2-yl)- [ACD/Index Name]
T5NN DOJ C4 ER DZ [WLN]
butyloxadiazolylphenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883519 [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: 386.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.5±28.4 °C
    Index of Refraction: 1.563
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.34
    ACD/KOC (pH 5.5): 185.20
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.34
    ACD/KOC (pH 7.4): 185.33
    Polar Surface Area: 65 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 192.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  1031
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  700.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5735
   Biowin2 (Non-Linear Model)     :   0.6076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0155
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2906
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7804 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1058
      Log Koc:  3.025 

 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 = 0.687 (BCF = 4.859)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.294E+006  hours   (1.789E+005 days)
    Half-Life from Model Lake : 4.684E+007  hours   (1.952E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00422         3.03         1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 681 hr

    Click to predict properties on the Chemicalize site


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