benzyltoluene C14H14 structure – Flashcards

Flashcard maker : Tony Foust

Molecular Formula C14H14
Average mass 182.261 Da
Density 1.0±0.1 g/cm3
Boiling Point 279.6±15.0 °C at 760 mmHg
Flash Point 122.3±11.1 °C
Molar Refractivity 60.4±0.3 cm3
Polarizability 23.9±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 185.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      7 °C Jean-Claude Bradley Open Melting Point Dataset 14319
      6.6 °C Jean-Claude Bradley Open Melting Point Dataset 23508
    • Experimental Boiling Point:

      92 ° / 1 mm (316.6783 °C / 760 mmHg)
      Oakwood
      [018833]
      92 ° / 1 mm (316.6783 °C / 760 mmHg)
      Matrix Scientific
      92 °C / 1 mm (316.6783 °C / 760 mmHg)
      Matrix Scientific 004222
      92 °C / 1 mm (316.6783 °C / 760 mmHg)
      Oakwood
      [018833]
      92 °C / 1 mm (316.6783 °C / 760 mmHg)
      LabNetwork LN00116868
    • Experimental Gravity:

      0.99 g/mL Matrix Scientific 004222
      0.99 g/mL SynQuest 1700-1-07
  • Gas Chromatography
    • Retention Index (Kovats):

      1580 (estimated with error: 55) NIST Spectra mainlib_61663, replib_7575
      1570 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 713360; Active phase: Apiezon L; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      1583 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 185 C; CAS no: 713360; Active phase: Apiezon L; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      2135 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 713360; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      2179 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 185 C; CAS no: 713360; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
    • Retention Index (Lee):

      260.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 713360; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1503.4 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 713360; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      1524.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 713360; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.7±0.8 kJ/mol
Flash Point: 122.3±11.1 °C
Index of Refraction: 1.566
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1110.92
ACD/KOC (pH 5.5): 5268.66
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1110.92
ACD/KOC (pH 7.4): 5268.66
Polar Surface Area: 0 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 185.1±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) = 4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 285.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00546 (Modified Grain method)
 MP (exp database): 6.6 deg C
 BP (exp database): 280.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.81
 log Kow used: 4.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.30E-004 atm-m3/mole
 Group Method: 1.02E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.923E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.56 (KowWin est)
 Log Kaw used: -1.664 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.224
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8982
 Biowin2 (Non-Linear Model) : 0.9669
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6687 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4526 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2296
 Biowin6 (MITI Non-Linear Model): 0.1866
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2982
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9140
 BioHC Half-Life (days) : 8.2041

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.728 Pa (0.00546 mm Hg)
 Log Koa (Koawin est ): 6.224
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.12E-006 
 Octanol/air (Koa) model: 4.11E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000149 
 Mackay model : 0.00033 
 Octanol/air (Koa) model: 3.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1166 E-12 cm3/molecule-sec
 Half-Life = 0.883 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.593 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000239 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.867E+004
 Log Koc: 4.271 

 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 = 2.813 (BCF = 650.7)
 log Kow used: 4.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.127 hours
 Half-Life from Model Lake : 212.8 hours (8.866 days)

 Removal In Wastewater Treatment:
 Total removal: 60.33 percent
 Total biodegradation: 0.53 percent
 Total sludge adsorption: 57.88 percent
 Total to Air: 1.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.891 21.2 1000 
 Water 11.7 900 1000 
 Soil 77.3 1.8e+003 1000 
 Sediment 10.1 8.1e+003 0 
 Persistence Time: 1.12e+003 hr




 

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