ChemSpider 2D Image | POPOP | C24H16N2O2

POPOP

  • Molecular FormulaC24H16N2O2
  • Average mass364.396 Da
  • Monoisotopic mass364.121185 Da
  • ChemSpider ID14960

More details:






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

1,4-Bis(5-phenyloxazol-2-yl)benzene
1806-34-4 [RN]
2,2'-(1,4-Phenylen)bis(5-phenyl-1,3-oxazol) [German] [ACD/IUPAC Name]
2,2'-(1,4-Phenylene)bis(5-phenyl-1,3-oxazole) [ACD/IUPAC Name]
2,2'-(1,4-Phénylène)bis(5-phényl-1,3-oxazole) [French] [ACD/IUPAC Name]
2,2'-(1,4-PHENYLENE)BIS(5-PHENYLOXAZOLE)
217-304-6 [EINECS]
5-Phenyl-2-(4-(5-phenyl-1,3-oxazol-2-yl)phenyl)-1,3-oxazole
Di(Phenyl-5-Oxazolyl-2)-1,4-Benzene
Oxazole, 2,2'-(1,4-phenylene)bis[5-phenyl- [ACD/Index Name]
More...

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

EU-0000145 [DBID]
NCGC00013313 [DBID]
NCI60_001983 [DBID]
NCIStruc1_001243 [DBID]
NCIStruc2_001142 [DBID]
NSC 24859 [DBID]
NSC24859 [DBID]
NSC-24859 [DBID]
P3754_SIGMA [DBID]
ZINC03860229 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12321
      IRRITANT Matrix Scientific 099003
  • Gas Chromatography
    • Retention Index (Kovats):

      3154 (estimated with error: 89) NIST Spectra mainlib_228710, replib_127785
      3525 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 1806344; 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):

      3525 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1806344; 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: 1.2±0.1 g/cm3
Boiling Point: 585.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 307.0±26.9 °C
Index of Refraction: 1.614
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11635.37
ACD/KOC (pH 5.5): 28305.69
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11635.41
ACD/KOC (pH 7.4): 28305.79
Polar Surface Area: 52 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 302.6±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-012  (Modified Grain method)
    MP  (exp database):  244-246 deg C
    Subcooled liquid VP: 1.46E-009 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):  0.1034
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -10.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.8073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2405
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 16.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  5.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7823 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.903E+007
      Log Koc:  7.996 

 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 = 3.529 (BCF = 3381)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.504E+009  hours   (1.46E+008 days)
    Half-Life from Model Lake : 3.822E+010  hours   (1.593E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00187         8.08         1000       
   Water     5.52            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.73e+003 hr




                    

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