ChemSpider 2D Image | dimethyl popop | C26H20N2O2

dimethyl popop

  • Molecular FormulaC26H20N2O2
  • Average mass392.449 Da
  • Monoisotopic mass392.152466 Da
  • ChemSpider ID68961

More details:

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

1, 4-bis-2-(4-methyl-5-phenyloxazolyl) benzene
1,4-Bis(4-methyl-5-phenyl-2-oxazolyl)benzene
1,4-bis(4-methyl-5-phenyloxazol-2-yl)benzene
2,2'-(1,4-Phenylen)bis(4-methyl-5-phenyl-1,3-oxazol) [German] [ACD/IUPAC Name]
2,2'-(1,4-Phenylene)bis(4-methyl-5-phenyl-1,3-oxazole) [ACD/IUPAC Name]
2,2'-(1,4-Phénylène)bis(4-méthyl-5-phényl-1,3-oxazole) [French] [ACD/IUPAC Name]
221-349-7 [EINECS]
3073-87-8 [RN]
dimethyl popop
Dimethyl-POPOP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P3879_SIGMA [DBID]
PubChem Substance ID 24884288 [DBID]
ZINC02140999 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      yellow needles with a blue fluorescence OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13920
      Safety glasses. Do not breathe dust. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      3333 (estimated with error: 89) NIST Spectra mainlib_70854
      3618 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 3073878; 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):

      3618 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3073878; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 571.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 290.6±26.9 °C
Index of Refraction: 1.603
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23654.99
ACD/KOC (pH 5.5): 47036.74
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23655.44
ACD/KOC (pH 7.4): 47037.62
Polar Surface Area: 52 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 335.2±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.67E-010 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):  0.008083
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00076803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.200E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -10.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9262
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.1542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2575
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8071
 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):  4.89E-008 Pa (3.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.3 
       Octanol/air (Koa) model:  6.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6666 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.707E+008
      Log Koc:  8.433 

 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 = 4.372 (BCF = 2.354e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.982E+009  hours   (1.242E+008 days)
    Half-Life from Model Lake : 3.253E+010  hours   (1.355E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00339         9.28         1000       
   Water     1.53            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

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