ChemSpider 2D Image | 2,5-Diphenyloxazole | C15H11NO

2,5-Diphenyloxazole

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID6838

More details:






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

2,5-diphenyl oxazole
2,5-Diphenyl-1,3-oxazol [German] [ACD/IUPAC Name]
2,5-Diphenyl-1,3-oxazole [ACD/IUPAC Name]
2,5-Diphényl-1,3-oxazole [French] [ACD/IUPAC Name]
2,5-Diphenyloxazole
Oxazole, 2,5-diphenyl- [ACD/Index Name]
"2,5-DIPHENYL-1,3-OXAZOLE"
2, 5-Diphenyl-1,3-oxazole
2,5-???????????????
2,5-Diphenyl Oxazole (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43140_FLUKA [DBID]
BRN 0157021 [DBID]
D210404_ALDRICH [DBID]
D4630_SIGMA [DBID]
IFLab1_004526 [DBID]
NSC 24856 [DBID]
NSC24856 [DBID]
NSC49168 [DBID]
USAF EK-6775 [DBID]
ZINC00105208 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10654
  • Gas Chromatography
    • Retention Index (Kovats):

      1917 (estimated with error: 89) NIST Spectra mainlib_118732, replib_10384, replib_235967
      2050 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 92717; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2050 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 92717; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 162.3±21.9 °C
Index of Refraction: 1.586
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 703.58
ACD/KOC (pH 5.5): 3799.33
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 703.59
ACD/KOC (pH 7.4): 3799.36
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 196.0±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) =  3.74
    Log Kow (Exper. database match) =  4.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-005  (Modified Grain method)
    MP  (exp database):  74 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 7.63E-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):  3.483
       log Kow used: 4.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (exp database)
  Log Kaw used:  -5.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2227
 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):  0.0102 Pa (7.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  0.00676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0685 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.896 (BCF = 786.9)
       log Kow used: 4.67 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+004  hours   (874.5 days)
    Half-Life from Model Lake : 2.291E+005  hours   (9545 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.403           14.2         1000       
   Water     16.7            360          1000       
   Soil      73.5            720          1000       
   Sediment  9.32            3.24e+003    0          
     Persistence Time: 687 hr




                    

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