2,5-Diphenyloxazole C15H11NO structure

C15H11NO structure
Molecular Formula C15H11NO
Average mass 221.254 Da
Density 1.1±0.1 g/cm3
Boiling Point 360.0±0.0 °C at 760 mmHg
Flash Point 162.3±21.9 °C
Molar Refractivity 65.8±0.3 cm3
Polarizability 26.1±0.5 10-24cm3
Surface Tension 43.1±3.0 dyne/cm
Molar Volume 196.0±3.0 cm3
  • 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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