ChemSpider 2D Image | BBOT | C26H26N2O2S

BBOT

  • Molecular FormulaC26H26N2O2S
  • Average mass430.562 Da
  • Monoisotopic mass430.171509 Da
  • ChemSpider ID258050

More details:

Featured data source
The Merck Index Online

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

2,2'-(2,5-Thiendiyl)bis[5-(2-methyl-2-propanyl)-1,3-benzoxazol] [German] [ACD/IUPAC Name]
2,2'-(2,5-Thienediyl)bis[5-(2-methyl-2-propanyl)-1,3-benzoxazole] [ACD/IUPAC Name]
2,2'-(2,5-Thiènediyl)bis[5-(2-méthyl-2-propanyl)-1,3-benzoxazole] [French] [ACD/IUPAC Name]
2,2'-(2,5-Thiophenediyl)bis[5-tert-butylbenzoxazole]
2,2'-thiene-2,5-diylbis(5-tert-butyl-1,3-benzoxazole)
2,5-Bis(5-(tert-butyl)benzo-[d]oxazol-2-yl)thiophene
2,5-bis(5-tert-Butyl-2-benzoxazolyl)thiophene
2,5-bis-(5-tert-Butyl-2-benzoxazolyl)thiophene
2,5-bis(5-tert-butylbenzo[d]oxazol-2-yl)thiophene
2,5-bis(5-tert-butylbenzooxazol-2-yl)thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W7UR9129GP [DBID]
14555_FLUKA [DBID]
223999_SIAL [DBID]
BAS 00532110 [DBID]
BBOT 150 [DBID]
CBDivE_008000 [DBID]
CCRIS 4693 [DBID]
NSC 158163 [DBID]
NSC158163 [DBID]
UNII:W7UR9129GP [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14928
  • Gas Chromatography

    • Retention Index (Kovats):

      3388 (estimated with error: 89) NIST Spectra mainlib_235779, replib_279759
      3750 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 7128645; 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):

      3750 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 7128645; 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: 531.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 275.1±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.98
ACD/LogD (pH 5.5): 7.59
ACD/BCF (pH 5.5): 348458.81
ACD/KOC (pH 5.5): 322273.06
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 349634.97
ACD/KOC (pH 7.4): 323360.84
Polar Surface Area: 80 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 363.1±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) =  8.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  6.785e-006
       log Kow used: 8.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.61  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1747
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8234  (months      )
   Biowin4 (Primary Survey Model) :   2.9197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3654
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0732
 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):  5.68E-008 Pa (4.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.8 
       Octanol/air (Koa) model:  1.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4315 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.825 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    :  2.363E+008
      Log Koc:  8.373 

 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 = 2.603 (BCF = 400.5)
       log Kow used: 8.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.497E+008  hours   (2.707E+007 days)
    Half-Life from Model Lake : 7.087E+009  hours   (2.953E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0105          5.65         1000       
   Water     1.2             1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 5.86e+003 hr

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