Aprindine C22H30N2 structure

Flashcard maker : Linda Lynch

C22H30N2 structure
Molecular Formula C22H30N2
Average mass 322.487 Da
Density 1.0±0.1 g/cm3
Boiling Point 450.9±45.0 °C at 760 mmHg
Flash Point 202.0±16.5 °C
Molar Refractivity 103.9±0.3 cm3
Polarizability 41.2±0.5 10-24cm3
Surface Tension 44.1±3.0 dyne/cm
Molar Volume 308.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      120.5 °C Jean-Claude Bradley Open Melting Point Dataset 16632, 22168
  • Gas Chromatography
    • Retention Index (Kovats):

      2475 (estimated with error: 83) NIST Spectra mainlib_248296
      2460 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 0.60 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 37640714; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Identification of antiarrhythmic drugs and their metabolites in urine, Arch. Toxicol., 64(3), 1990, 218-230.) NIST Spectra nist ri
      2480 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 37640714; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2481.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 37640714; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) 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: 450.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 202.0±16.5 °C
Index of Refraction: 1.589
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 5.72
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 12.10
ACD/KOC (pH 7.4): 35.16
Polar Surface Area: 6 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 308.3±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) = 5.90
 Log Kow (Exper. database match) = 4.86
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 411.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.06E-007 (Modified Grain method)
 MP (exp database): 120-121 deg C
 Subcooled liquid VP: 4.43E-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): 6.521
 log Kow used: 4.86 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.68626 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.88E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.293E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.86 (exp database)
 Log Kaw used: -6.551 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.411
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4209
 Biowin2 (Non-Linear Model) : 0.0446
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8492 (months )
 Biowin4 (Primary Survey Model) : 2.6743 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1940
 Biowin6 (MITI Non-Linear Model): 0.0038
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.1876
 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): 0.000591 Pa (4.43E-006 mm Hg)
 Log Koa (Koawin est ): 11.411
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00508 
 Octanol/air (Koa) model: 0.0632 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.155 
 Mackay model : 0.289 
 Octanol/air (Koa) model: 0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 277.8854 E-12 cm3/molecule-sec
 Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 27.713 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.211E+005
 Log Koc: 5.507 

 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 = 3.042 (BCF = 1102)
 log Kow used: 4.86 (expkow database)

 Volatilization from Water:
 Henry LC: 6.88E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.528E+005 hours (6368 days)
 Half-Life from Model Lake : 1.667E+006 hours (6.947E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 72.78 percent
 Total biodegradation: 0.64 percent
 Total sludge adsorption: 72.13 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 0.0126 0.924 1000 
 Water 8.59 1.44e+003 1000 
 Soil 72.2 2.88e+003 1000 
 Sediment 19.2 1.3e+004 0 
 Persistence Time: 2.44e+003 hr




 

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