biquinoline C18H12N2 structure

C18H12N2 structure
Molecular Formula C18H12N2
Average mass 256.301 Da
Density 1.2±0.1 g/cm3
Boiling Point 456.1±30.0 °C at 760 mmHg
Flash Point 203.6±15.8 °C
Molar Refractivity 82.7±0.3 cm3
Polarizability 32.8±0.5 10-24cm3
Surface Tension 57.5±3.0 dyne/cm
Molar Volume 209.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-23864]
    • Safety:

      20/21/22 Novochemy
      [NC-23864]
      20/21/36/37/39 Novochemy
      [NC-23864]
      26-37-60 Alfa Aesar A10907
      36/37/38 Alfa Aesar A10907
      GHS07 Biosynth W-108493
      GHS07; GHS09 Novochemy
      [NC-23864]
      H304; H403 Novochemy
      [NC-23864]
      H315; H319; H335 Biosynth W-108493
      H315-H319-H335 Alfa Aesar A10907
      P261; P305+P351+P338 Biosynth W-108493
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10907
      P332+P313; P305+P351+P338 Novochemy
      [NC-23864]
      R22 Novochemy
      [NC-23864]
      Warning Alfa Aesar A10907
      Warning Biosynth W-108493
      Warning Novochemy
      [NC-23864]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10907
      Xi Abblis Chemicals AB1007337
  • Gas Chromatography
    • Retention Index (Kovats):

      2457 (estimated with error: 83) NIST Spectra mainlib_125329, replib_73031, replib_233447
    • Retention Index (Lee):

      422.56 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 119915; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
      421.12 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 119915; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) 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: 456.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 203.6±15.8 °C
Index of Refraction: 1.720
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.81
ACD/KOC (pH 5.5): 3780.37
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.15
ACD/KOC (pH 7.4): 3782.21
Polar Surface Area: 26 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 209.4±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) = 4.06
 Log Kow (Exper. database match) = 4.31
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 437.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 174.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.67E-008 (Modified Grain method)
 MP (exp database): 194.5 deg C
 Subcooled liquid VP: 1.01E-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): 0.3533
 log Kow used: 4.31 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.02 mg/L (25 deg C)
 Exper. Ref: BANWART,WL ET AL. (1982)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.0579 mg/L
 Wat Sol (Exper. database match) = 1.02
 Exper. Ref: BANWART,WL ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.75E-012 atm-m3/mole
 Group Method: 3.54E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.594E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.31 (exp database)
 Log Kaw used: -9.559 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.869
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6255
 Biowin2 (Non-Linear Model) : 0.3473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6328 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4779 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0482
 Biowin6 (MITI Non-Linear Model): 0.0313
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3091
 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): 0.000135 Pa (1.01E-006 mm Hg)
 Log Koa (Koawin est ): 13.869
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0223 
 Octanol/air (Koa) model: 18.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.446 
 Mackay model : 0.641 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.3040 E-12 cm3/molecule-sec
 Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.185 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.707E+005
 Log Koc: 5.887 

 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 = 2.619 (BCF = 415.6)
 log Kow used: 4.31 (expkow database)

 Volatilization from Water:
 Henry LC: 3.54E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.648E+007 hours (1.103E+006 days)
 Half-Life from Model Lake : 2.889E+008 hours (1.204E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 45.81 percent
 Total biodegradation: 0.44 percent
 Total sludge adsorption: 45.36 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 0.000692 6.37 1000 
 Water 10.5 900 1000 
 Soil 84.5 1.8e+003 1000 
 Sediment 5.07 8.1e+003 0 
 Persistence Time: 1.94e+003 hr




 

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