ChemSpider 2D Image | Butyl-PBD | C24H22N2O

Butyl-PBD

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID76483

More details:

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

1,3,4-Oxadiazole, 2-(1,1'-biphenyl)-4-yl-5-(4-(1,1-dimethylethyl)phenyl)-
1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-(p-tert-butylphenyl)-
1,3,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
15082-28-7 [RN]
2-(4-biphenylyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
2-(4-Biphenylyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Biphénylyl)-5-[4-(2-méthyl-2-propanyl)phényl]-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-tert-Butylphenyl)-5-(4-biphenylyl)-1,3,4-oxadiazole
2-(biphenyl-4-yl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

20526_FLUKA [DBID]
B8378_SIGMA [DBID]
NSC 158164 [DBID]
NSC158164 [DBID]
ZINC01601801 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13159
  • Gas Chromatography

    • Retention Index (Kovats):

      2969 (estimated with error: 89) NIST Spectra mainlib_235817, replib_215716
      3342 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 15082287; 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):

      3342 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 15082287; 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: 1.1±0.1 g/cm3
Boiling Point: 505.1±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.9±24.9 °C
Index of Refraction: 1.580
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59877.70
ACD/KOC (pH 5.5): 91442.44
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59877.70
ACD/KOC (pH 7.4): 91442.44
Polar Surface Area: 39 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 321.2±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-011  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.03359
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.624E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -6.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5230
   Biowin2 (Non-Linear Model)     :   0.1247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2258  (months      )
   Biowin4 (Primary Survey Model) :   3.1878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1667
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7593
 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):  5.27E-007 Pa (3.95E-009 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3728 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.74E+006
      Log Koc:  6.573 

 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 = 4.024 (BCF = 1.056e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.29E+005  hours   (1.371E+004 days)
    Half-Life from Model Lake :  3.59E+006  hours   (1.496E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0911          17.9         1000       
   Water     2.4             1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 4.53e+003 hr

Click to predict properties on the Chemicalize site


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