3-Methyl-1-phenyl-2-butene C11H14 structure – Flashcards

Flashcard maker : James Storer

C11H14 structure
Molecular Formula C11H14
Average mass 146.229 Da
Density 0.9±0.1 g/cm3
Boiling Point 203.7±10.0 °C at 760 mmHg
Flash Point 69.5±7.6 °C
Molar Refractivity 49.6±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 165.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      99-101 °C / 20 mm (226.5332-229.1554 °C / 760 mmHg)
      LabNetwork LN01315646
  • Gas Chromatography
    • Retention Index (Kovats):

      1176 (estimated with error: 55) NIST Spectra mainlib_135172, replib_4232, replib_186387
    • Retention Index (Lee):

      201.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 4489843; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1317.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 4489843; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.2±0.8 kJ/mol
Flash Point: 69.5±7.6 °C
Index of Refraction: 1.512
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 716.68
ACD/KOC (pH 5.5): 3849.84
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 716.68
ACD/KOC (pH 7.4): 3849.84
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 165.2±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) = 4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 211.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.204 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 15.31
 log Kow used: 4.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.564E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.35 (KowWin est)
 Log Kaw used: -0.105 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.455
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8607
 Biowin2 (Non-Linear Model) : 0.9647
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8232 (weeks )
 Biowin4 (Primary Survey Model) : 3.5731 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2695
 Biowin6 (MITI Non-Linear Model): 0.2400
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2227
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5927
 BioHC Half-Life (days) : 3.9151

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 25.1 Pa (0.188 mm Hg)
 Log Koa (Koawin est ): 4.455
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.2E-007 
 Octanol/air (Koa) model: 7E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.32E-006 
 Mackay model : 9.57E-006 
 Octanol/air (Koa) model: 5.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 92.9511 E-12 cm3/molecule-sec
 Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.381 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2723
 Log Koc: 3.435 

 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 = 2.646 (BCF = 442.9)
 log Kow used: 4.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.0192 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.271 hours
 Half-Life from Model Lake : 115.3 hours (4.803 days)

 Removal In Wastewater Treatment:
 Total removal: 91.27 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 31.45 percent
 Total to Air: 59.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.128 0.519 1000 
 Water 18.6 360 1000 
 Soil 76.2 720 1000 
 Sediment 5.09 3.24e+003 0 
 Persistence Time: 332 hr




 

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