BBOT C26H26N2O2S structure

Flashcard maker : Briley Leonard

Molecular Formula C26H26N2O2S
Average mass 430.562 Da
Density 1.2±0.1 g/cm3
Boiling Point 531.2±45.0 °C at 760 mmHg
Flash Point 275.1±28.7 °C
Molar Refractivity 127.1±0.3 cm3
Polarizability 50.4±0.5 10-24cm3
Surface Tension 44.4±3.0 dyne/cm
Molar Volume 363.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      201 °C TCI B1554
      200-202 °C Alfa Aesar
      201 °C Jean-Claude Bradley Open Melting Point Dataset 1566
      199 °C Jean-Claude Bradley Open Melting Point Dataset 15136
      200-202 °C Alfa Aesar A14928
      196-203 °C SynQuest 74576, 8H70-1-L0
      199-201 °C (Literature) LabNetwork LN00202373
    • Experimental LogP:

      8.985 Vitas-M STK386365
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      201 °C TCI
      201 °C TCI B1554
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14928
      IRRITANT Matrix Scientific 098200
      Irritant SynQuest 74576, 8H70-1-L0
  • 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

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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