binaphthyl C20H14 structure – Flashcards

Flashcard maker : Cara Robinson

C20H14 structure
Molecular Formula C20H14
Average mass 254.325 Da
Density 1.1±0.1 g/cm3
Boiling Point 405.0±20.0 °C at 760 mmHg
Flash Point 192.1±15.9 °C
Molar Refractivity 86.5±0.3 cm3
Polarizability 34.3±0.5 10-24cm3
Surface Tension 48.5±3.0 dyne/cm
Molar Volume 222.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      154 °C MolMall
      154 °C Jean-Claude Bradley Open Melting Point Dataset 12934
      160 °C Jean-Claude Bradley Open Melting Point Dataset 19322
      144-146 °C Alfa Aesar A16852
      154 °C MolMall 12143
      154 °C LabNetwork LN00188221
    • Experimental Boiling Point:

      360 °C LabNetwork LN00188221
    • Experimental LogP:

      5.1652 Synthon-Lab
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 090634
  • Gas Chromatography
    • Retention Index (Kovats):

      2469 (estimated with error: 55) NIST Spectra mainlib_229738, replib_281219, replib_12327, replib_158559
    • Retention Index (Lee):

      419.71 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 11068272; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 405.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 63.1±0.8 kJ/mol
Flash Point: 192.1±15.9 °C
Index of Refraction: 1.704
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29506.47
ACD/KOC (pH 5.5): 55099.96
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29506.47
ACD/KOC (pH 7.4): 55099.96
Polar Surface Area: 0 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 222.9±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) = 6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 426.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.71E-008 (Modified Grain method)
 MP (exp database): 160 deg C
 Subcooled liquid VP: 1.87E-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): 0.01054
 log Kow used: 6.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0051619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-006 atm-m3/mole
 Group Method: 2.03E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.448E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.11 (KowWin est)
 Log Kaw used: -3.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.903
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6265
 Biowin2 (Non-Linear Model) : 0.3537
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6371 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4808 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0705
 Biowin6 (MITI Non-Linear Model): 0.0417
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9165
 BioHC Half-Life (days) : 8.2505

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000249 Pa (1.87E-006 mm Hg)
 Log Koa (Koawin est ): 9.903
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.012 
 Octanol/air (Koa) model: 0.00196 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.303 
 Mackay model : 0.49 
 Octanol/air (Koa) model: 0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 75.0488 E-12 cm3/molecule-sec
 Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.710 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.031E+005
 Log Koc: 5.905 

 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 = 4.004 (BCF = 1.009e+004)
 log Kow used: 6.11 (estimated)

 Volatilization from Water:
 Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 461.6 hours (19.23 days)
 Half-Life from Model Lake : 5169 hours (215.4 days)

 Removal In Wastewater Treatment:
 Total removal: 92.57 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.80 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 0.057 3.42 1000 
 Water 3.61 900 1000 
 Soil 35 1.8e+003 1000 
 Sediment 61.4 8.1e+003 0 
 Persistence Time: 2.6e+003 hr


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds