fenetylline C18H23N5O2 structure – Flashcards

Flashcard maker : Alicia Bennett

C18H23N5O2 structure
Molecular Formula C18H23N5O2
Average mass 341.408 Da
Density 1.3±0.1 g/cm3
Boiling Point 563.8±60.0 °C at 760 mmHg
Flash Point 294.8±32.9 °C
Molar Refractivity 97.0±0.5 cm3
Polarizability 38.4±0.5 10-24cm3
Surface Tension 49.0±7.0 dyne/cm
Molar Volume 270.5±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      3000 (estimated with error: 83) NIST Spectra mainlib_335544, replib_247647
      2820 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 3736081; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2828.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 3736081; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      2830 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 3736081; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2835.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 3736081; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) 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: 563.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.8±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.64
Polar Surface Area: 70 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 270.5±7.0 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) = 2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 576.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 248.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method)
 Subcooled liquid VP: 3.08E-010 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): 127.3
 log Kow used: 2.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 118.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.094E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.04 (KowWin est)
 Log Kaw used: -13.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.244
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9216
 Biowin2 (Non-Linear Model) : 0.8384
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3348 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2273
 Biowin6 (MITI Non-Linear Model): 0.0020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1846
 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): 4.11E-008 Pa (3.08E-010 mm Hg)
 Log Koa (Koawin est ): 15.244
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 73.1 
 Octanol/air (Koa) model: 431 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 122.4682 E-12 cm3/molecule-sec
 Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.048 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 432.1
 Log Koc: 2.636 

 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 = 0.868 (BCF = 7.378)
 log Kow used: 2.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.071E+011 hours (2.946E+010 days)
 Half-Life from Model Lake : 7.714E+012 hours (3.214E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 2.28 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.19 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 6.97e-005 2.1 1000 
 Water 22.3 900 1000 
 Soil 77.6 1.8e+003 1000 
 Sediment 0.0904 8.1e+003 0 
 Persistence Time: 1.44e+003 hr




 

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