Dibenzo[a,j]acridine C21H13N structure

C21H13N structure
Molecular Formula C21H13N
Average mass 279.335 Da
Density 1.3±0.1 g/cm3
Boiling Point 534.0±19.0 °C at 760 mmHg
Flash Point 240.3±14.1 °C
Molar Refractivity 95.7±0.3 cm3
Polarizability 37.9±0.5 10-24cm3
Surface Tension 62.8±3.0 dyne/cm
Molar Volume 219.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2755 (estimated with error: 174) NIST Spectra mainlib_250343, replib_67956
    • Retention Index (Lee):

      487.56 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 224420; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 280 C; CAS no: 224420; Active phase: SE-52; Data type: Lee RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
      490.53 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 224420; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      490.66 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; CAS no: 224420; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788., 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: 224420; 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
      485.37 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 224420; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3197.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 280 C; CAS no: 224420; Active phase: SE-52; Data type: Normal alkane RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
    • Retention Index (Linear):

      3197 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 224420; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 240.3±14.1 °C
Index of Refraction: 1.824
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14363.60
ACD/KOC (pH 5.5): 31537.62
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16655.92
ACD/KOC (pH 7.4): 36570.78
Polar Surface Area: 13 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 219.1±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) = 5.67
 Log Kow (Exper. database match) = 5.63
 Exper. Ref: Helweg,C et al. (1997a)
 Log Kow (Exper. database match) = 6.45
 Exper. Ref: Helweg,C et al. (1997)
 Log Kow (Exper. database match) = 5.73
 Exper. Ref: Helweg,C et al. (1997a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 475.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 195.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.93E-010 (Modified Grain method)
 MP (exp database): 226 deg C
 Subcooled liquid VP: 1.13E-007 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): 0.01604
 log Kow used: 5.73 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.159 mg/L (25 deg C)
 Exper. Ref: PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.086106 mg/L
 Wat Sol (Exper. database match) = 0.16
 Exper. Ref: PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.40E-010 atm-m3/mole
 Group Method: 1.90E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.817E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.73 (exp database)
 Log Kaw used: -7.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.312
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0427
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7825 (months )
 Biowin4 (Primary Survey Model) : 2.7425 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0121
 Biowin6 (MITI Non-Linear Model): 0.0184
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4045
 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): 1.51E-005 Pa (1.13E-007 mm Hg)
 Log Koa (Koawin est ): 13.312
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.199 
 Octanol/air (Koa) model: 5.04 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.878 
 Mackay model : 0.941 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.0035 E-12 cm3/molecule-sec
 Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.622E+006
 Log Koc: 6.419 

 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 = 3.712 (BCF = 5153)
 log Kow used: 5.73 (expkow database)

 Volatilization from Water:
 Henry LC: 1.9E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.15E+005 hours (2.146E+004 days)
 Half-Life from Model Lake : 5.619E+006 hours (2.341E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 90.58 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.82 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 0.0386 5.13 1000 
 Water 3.72 1.44e+003 1000 
 Soil 48 2.88e+003 1000 
 Sediment 48.3 1.3e+004 0 
 Persistence Time: 3.82e+003 hr




 

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