Fenspiride C15H20N2O2 structure

Flashcard maker : Alexander Rose

Molecular Formula C15H20N2O2
Average mass 260.332 Da
Density 1.2±0.1 g/cm3
Boiling Point 474.3±45.0 °C at 760 mmHg
Flash Point 240.6±28.7 °C
Molar Refractivity 73.7±0.4 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 50.6±5.0 dyne/cm
Molar Volume 218.1±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      2530 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 5053087; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) 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: 474.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.6±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.82
Polar Surface Area: 42 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 218.1±5.0 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) = 2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 409.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method)
 Subcooled liquid VP: 4.97E-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): 2404
 log Kow used: 2.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1442.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.10E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.092E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (KowWin est)
 Log Kaw used: -10.066 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.346
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4967
 Biowin2 (Non-Linear Model) : 0.2229
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0574 (months )
 Biowin4 (Primary Survey Model) : 3.1607 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0104
 Biowin6 (MITI Non-Linear Model): 0.0510
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5278
 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): 0.000663 Pa (4.97E-006 mm Hg)
 Log Koa (Koawin est ): 12.346
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00453 
 Octanol/air (Koa) model: 0.545 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.141 
 Mackay model : 0.266 
 Octanol/air (Koa) model: 0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 115.0864 E-12 cm3/molecule-sec
 Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.115 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.057E+004
 Log Koc: 4.024 

 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 = 1.052 (BCF = 11.28)
 log Kow used: 2.28 (estimated)

 Volatilization from Water:
 Henry LC: 2.1E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.498E+008 hours (1.874E+007 days)
 Half-Life from Model Lake : 4.907E+009 hours (2.045E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.60 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.51 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 1.59e-005 2.23 1000 
 Water 17.8 1.44e+003 1000 
 Soil 82.1 2.88e+003 1000 
 Sediment 0.104 1.3e+004 0 
 Persistence Time: 2.17e+003 hr




 

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