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Tacrine C13H14N2 structure – Flashcards

Flashcard maker : Livia Baldwin

Contents

Experimental Melting Point:
Appearance:
Safety:
Therapeutical Effect:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₃H₁₄N₂
Average mass	198.264 Da
Density	1.2±0.1 g/cm³
Boiling Point	409.4±45.0 °C at 760 mmHg
Flash Point	230.5±15.9 °C
Molar Refractivity	63.2±0.3 cm³
Polarizability	25.1±0.5 10^-24cm³
Surface Tension	57.8±3.0 dyne/cm
Molar Volume	165.9±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  183.5 °C Jean-Claude Bradley Open Melting Point Dataset 16910, 22221

Miscellaneous

Appearance:

Not Available Novochemy
[NC-25926]

Safety:

20/21/22 Novochemy
[NC-25926]

20/21/36/37/39 Novochemy
[NC-25926]

GHS07; GHS09 Novochemy
[NC-25926]

H332; H403 Novochemy
[NC-25926]

IRRITANT Matrix Scientific 077318

P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
[NC-25926]

R22 Novochemy
[NC-25926]

Warning Novochemy
[NC-25926]

Therapeutical Effect:

Cholinesterase Inhibitors,Parasympathomimetics,Nootropic Agents Sean Ekins

Gas Chromatography

Retention Index (Kovats):

2023 (estimated with error: 83) NIST Spectra mainlib_291000, replib_120998, replib_265945, replib_238448

2160 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 321642; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2140 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Description: 100 0C (12 min) ^ 10 K/min -> 280 0C (5 min) ^ 30 K/min -> 300 0C (10 min); CAS no: 321642; Active phase: HP-1; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Schutz, H.; Ahrens, B.; Erdmann, F.; Weiler, G., Detection of the cholinesterase inhibitor tacrine and its main metabolites, Arch. Kriminol., 207(5/6), 2001, 154-161.) NIST Spectra nist ri

2165 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 321642; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.2±0.1 g/cm³
Boiling Point:	409.4±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	66.2±3.0 kJ/mol
Flash Point:	230.5±15.9 °C
Index of Refraction:	1.687
Molar Refractivity:	63.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	2
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	3.32
ACD/LogD (pH 5.5):	0.38
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.79
ACD/LogD (pH 7.4):	0.81
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	7.62
Polar Surface Area:	39 Å²
Polarizability:	25.1±0.5 10^-24cm³
Surface Tension:	57.8±3.0 dyne/cm
Molar Volume:	165.9±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) = 3.19
 Log Kow (Exper. database match) = 2.71
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 358.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 129.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.87E-006 (Modified Grain method)
 MP (exp database): 183.5 deg C
 Subcooled liquid VP: 8.42E-005 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): 216.5
 log Kow used: 2.71 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2400.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.30E-010 atm-m3/mole
 Group Method: 2.56E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.253E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (exp database)
 Log Kaw used: -8.027 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.737
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5287
 Biowin2 (Non-Linear Model) : 0.3637
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4764 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3162 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0745
 Biowin6 (MITI Non-Linear Model): 0.0237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3071
 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): 0.0112 Pa (8.42E-005 mm Hg)
 Log Koa (Koawin est ): 10.737
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000267 
 Octanol/air (Koa) model: 0.0134 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00956 
 Mackay model : 0.0209 
 Octanol/air (Koa) model: 0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.444E+004
 Log Koc: 4.537 

 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 = 1.387 (BCF = 24.36)
 log Kow used: 2.71 (expkow database)

 Volatilization from Water:
 Henry LC: 2.56E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.22E+006 hours (1.342E+005 days)
 Half-Life from Model Lake : 3.513E+007 hours (1.464E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 3.86 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.75 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 0.00205 1.25 1000 
 Water 14.6 900 1000 
 Soil 85.3 1.8e+003 1000 
 Sediment 0.179 8.1e+003 0 
 Persistence Time: 1.67e+003 hr

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Tacrine C13H14N2 structure – Flashcards

Experimental Melting Point:

Appearance:

Safety:

Therapeutical Effect:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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