ChemSpider 2D Image | 3-benzyl-5-tert-butyl-1,2-oxazole | C14H17NO

3-benzyl-5-tert-butyl-1,2-oxazole

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID760532

More details:

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

3-Benzyl-5-(2-methyl-2-propanyl)-1,2-oxazol [German] [ACD/IUPAC Name]
3-Benzyl-5-(2-methyl-2-propanyl)-1,2-oxazole [ACD/IUPAC Name]
3-Benzyl-5-(2-méthyl-2-propanyl)-1,2-oxazole [French] [ACD/IUPAC Name]
3-benzyl-5-tert-butyl-1,2-oxazole
Isoxazole, 5-(1,1-dimethylethyl)-3-(phenylmethyl)- [ACD/Index Name]
374093-72-8 [RN]
3-benzyl-5-tert-butylisoxazole
3-Benzyl-5-tert-butyl-isoxazole

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

BIM-0022776.P001 [DBID]
CBMicro_022739 [DBID]
ZINC00437069 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 308.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 78.6±6.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 950.14
    ACD/KOC (pH 5.5): 4710.88
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 950.14
    ACD/KOC (pH 7.4): 4710.88
    Polar Surface Area: 26 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 211.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00071  (Modified Grain method)
    Subcooled liquid VP: 0.00238 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):  6.635
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6439
   Biowin2 (Non-Linear Model)     :   0.6467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1341
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2130
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 7.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.000887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0984 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.369E+004
      Log Koc:  4.640 

 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 = 2.672 (BCF = 469.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.58  hours   (2.816 days)
    Half-Life from Model Lake :      860.3  hours   (35.84 days)

 Removal In Wastewater Treatment:
    Total removal:              49.84  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.02  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           4.58         1000       
   Water     15.1            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  8.62            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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