acridan C13H11N structure

C13H11N structure
Molecular Formula C13H11N
Average mass 181.233 Da
Density 1.1±0.1 g/cm3
Boiling Point 328.1±22.0 °C at 760 mmHg
Flash Point 164.2±17.8 °C
Molar Refractivity 57.1±0.3 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 44.9±3.0 dyne/cm
Molar Volume 162.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1759 (estimated with error: 83) NIST Spectra mainlib_118409, replib_155116, replib_233244
    • Retention Index (Lee):

      279 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 92819; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      304.11 (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: 92819; 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
      304.33 (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: 92819; 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: 1.1±0.1 g/cm3
Boiling Point: 328.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 164.2±17.8 °C
Index of Refraction: 1.623
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.71
ACD/KOC (pH 5.5): 2844.86
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.85
ACD/KOC (pH 7.4): 2845.70
Polar Surface Area: 12 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 162.1±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) = 3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.25E-005 (Modified Grain method)
 BP (exp database): 347 deg C
 Subcooled liquid VP: 0.000155 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): 3.92
 log Kow used: 3.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.25E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.977E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.55 (KowWin est)
 Log Kaw used: -4.760 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.310
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4822
 Biowin2 (Non-Linear Model) : 0.2901
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5889 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4093 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0253
 Biowin6 (MITI Non-Linear Model): 0.0433
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3270
 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): 0.0207 Pa (0.000155 mm Hg)
 Log Koa (Koawin est ): 8.310
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000145 
 Octanol/air (Koa) model: 5.01E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00522 
 Mackay model : 0.0115 
 Octanol/air (Koa) model: 0.00399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3410
 Log Koc: 3.533 

 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 = 2.033 (BCF = 108)
 log Kow used: 3.55 (estimated)

 Volatilization from Water:
 Henry LC: 4.25E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1856 hours (77.33 days)
 Half-Life from Model Lake : 2.036E+004 hours (848.3 days)

 Removal In Wastewater Treatment:
 Total removal: 14.24 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 14.02 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0564 1.28 1000 
 Water 18 900 1000 
 Soil 80.5 1.8e+003 1000 
 Sediment 1.46 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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