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Fentanyl C22H28N2O structure – Flashcards

Flashcard maker : Tyree Bender

Contents

Experimental Melting Point:
Experimental Solubility:
Toxicity:
Chemical Class:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₂H₂₈N₂O
Average mass	336.470 Da
Density	1.1±0.1 g/cm³
Boiling Point	466.2±38.0 °C at 760 mmHg
Flash Point	185.8±19.1 °C
Molar Refractivity	103.7±0.3 cm³
Polarizability	41.1±0.5 10^-24cm³
Surface Tension	45.7±3.0 dyne/cm
Molar Volume	309.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  87.5 °C Jean-Claude Bradley Open Melting Point Dataset 21917
  
  83 °C Jean-Claude Bradley Open Melting Point Dataset 13049, 8940
  
  83-84 °C LabNetwork LN01305721
- Experimental Solubility:
  
  Soluble to 40 mM in water Tocris Bioscience 3247
Miscellaneous
- Toxicity:
  
  T+ – Very Toxic Tocris Bioscience 3247
- Chemical Class:
  
  Opioid Receptors Tocris Bioscience 3247
- Bio Activity:
  
  Potent and selective µ agonist Tocris Bioscience 3247

Gas Chromatography

Retention Index (Kovats):

2739 (estimated with error: 83) NIST Spectra mainlib_250541, replib_125737, replib_247650, replib_312939, replib_379198

2725 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 437387; 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

Retention Index (Normal Alkane):

2714 (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: 437387; 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

2695.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 437387; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri

2690.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 437387; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri

2730 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 437387; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 437387; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

2720 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 437387; 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

2731.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 437387; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

2725.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 437387; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

Retention Index (Linear):

2701 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 437387; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 437387; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri

2681 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 437387; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) 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:	466.2±38.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	72.8±3.0 kJ/mol
Flash Point:	185.8±19.1 °C
Index of Refraction:	1.585
Molar Refractivity:	103.7±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.89
ACD/LogD (pH 5.5):	1.37
ACD/BCF (pH 5.5):	1.46
ACD/KOC (pH 5.5):	7.71
ACD/LogD (pH 7.4):	3.01
ACD/BCF (pH 7.4):	63.17
ACD/KOC (pH 7.4):	334.65
Polar Surface Area:	24 Å²
Polarizability:	41.1±0.5 10^-24cm³
Surface Tension:	45.7±3.0 dyne/cm
Molar Volume:	309.4±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) = 3.89
 Log Kow (Exper. database match) = 4.05
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 461.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 186.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.52E-008 (Modified Grain method)
 MP (exp database): 87.5 deg C
 Subcooled liquid VP: 2.6E-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): 2.598
 log Kow used: 4.05 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 200 mg/L (25 deg C)
 Exper. Ref: ROY,SD & FLYNN,GL (1988)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.277 mg/L
 Wat Sol (Exper. database match) = 200.00
 Exper. Ref: ROY,SD & FLYNN,GL (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.20E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.111E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.05 (exp database)
 Log Kaw used: -9.425 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.475
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9031
 Biowin2 (Non-Linear Model) : 0.9466
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1158 (months )
 Biowin4 (Primary Survey Model) : 3.2210 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0300
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9146
 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): 3.47E-005 Pa (2.6E-007 mm Hg)
 Log Koa (Koawin est ): 13.475
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0865 
 Octanol/air (Koa) model: 7.33 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.758 
 Mackay model : 0.874 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 132.5531 E-12 cm3/molecule-sec
 Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.968 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.162E+005
 Log Koc: 5.065 

 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 = 2.419 (BCF = 262.1)
 log Kow used: 4.05 (expkow database)

 Volatilization from Water:
 Henry LC: 9.2E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.167E+008 hours (4.864E+006 days)
 Half-Life from Model Lake : 1.273E+009 hours (5.306E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 32.40 percent
 Total biodegradation: 0.34 percent
 Total sludge adsorption: 32.06 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 5.75e-005 1.94 1000 
 Water 8.43 1.44e+003 1000 
 Soil 88.7 2.88e+003 1000 
 Sediment 2.86 1.3e+004 0 
 Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site

Fentanyl C22H28N2O structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Toxicity:

Chemical Class:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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