Butyl trityl ether C23H24O structure

Flashcard maker : Owen Clarke

Molecular Formula C23H24O
Average mass 316.436 Da
Density 1.0±0.1 g/cm3
Boiling Point 410.5±14.0 °C at 760 mmHg
Flash Point 222.4±7.8 °C
Molar Refractivity 99.8±0.3 cm3
Polarizability 39.6±0.5 10-24cm3
Surface Tension 39.1±3.0 dyne/cm
Molar Volume 305.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      2529 (estimated with error: 68) NIST Spectra mainlib_14917

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 410.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 222.4±7.8 °C
Index of Refraction: 1.568
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51634.98
ACD/KOC (pH 5.5): 82244.57
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51634.98
ACD/KOC (pH 7.4): 82244.57
Polar Surface Area: 9 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 305.2±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) = 6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 413.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 145.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.4E-007 (Modified Grain method)
 Subcooled liquid VP: 3.95E-006 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): 0.02493
 log Kow used: 6.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0071881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.06E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.008E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.55 (KowWin est)
 Log Kaw used: -4.363 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.913
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5583
 Biowin2 (Non-Linear Model) : 0.6465
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6434 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5117 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1117
 Biowin6 (MITI Non-Linear Model): 0.0389
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8516
 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): 0.000527 Pa (3.95E-006 mm Hg)
 Log Koa (Koawin est ): 10.913
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0057 
 Octanol/air (Koa) model: 0.0201 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.171 
 Mackay model : 0.313 
 Octanol/air (Koa) model: 0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.2321 E-12 cm3/molecule-sec
 Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.087 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.719E+005
 Log Koc: 5.674 

 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 = 4.346 (BCF = 2.216e+004)
 log Kow used: 6.55 (estimated)

 Volatilization from Water:
 Henry LC: 1.06E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 984.4 hours (41.02 days)
 Half-Life from Model Lake : 1.089E+004 hours (453.7 days)

 Removal In Wastewater Treatment:
 Total removal: 93.50 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.72 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 0.131 10.2 1000 
 Water 2.54 900 1000 
 Soil 31.7 1.8e+003 1000 
 Sediment 65.6 8.1e+003 0 
 Persistence Time: 2.96e+003 hr




 

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