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MDMA C11H15NO2 structure – Flashcards

Flashcard maker : Marlon Riddle

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₁H₁₅NO₂
Average mass	193.242 Da
Density	1.1±0.1 g/cm³
Boiling Point	283.4±9.0 °C at 760 mmHg
Flash Point	113.2±8.2 °C
Molar Refractivity	54.8±0.3 cm³
Polarizability	21.7±0.5 10^-24cm³
Surface Tension	40.9±3.0 dyne/cm
Molar Volume	175.6±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

1570 (estimated with error: 89) NIST Spectra mainlib_250569, replib_107122, replib_379289, replib_125763, replib_373948

Retention Index (Normal Alkane):

1553 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; CAS no: 42542109; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367.) NIST Spectra nist ri

1554 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; CAS no: 42542109; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367.) NIST Spectra nist ri

1560 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 300 C; CAS no: 42542109; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Gambaro, V.; Saligari, E.; Froldi, R.; Bianchi, L., Analysis of street drugs by means of HRGC, Bollettino Chimico Farmaceutica, 36(4), 1997, 359-367.) NIST Spectra nist ri

1585 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 42542109; Active phase: Methyl Silicone; Salt/Mix CASNO: 64057-70-1 (hydrochloride); 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

1570.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 42542109; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W (HP); Salt/Mix CASNO: 64057-70-1 (hydrochloride); Data type: Normal alkane RI; Authors: Bailey, K.; By, A.W.; Legault, D.; Verner, D., Identification of the N-methylated analogs of the hallucinogenic amphetamines and some isomers, J. Ass. Offic. Anal. Chem, 58(1), 1975, 62-69.) NIST Spectra nist ri

1576 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 42542109; Active phase: BPX-5; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri

1569.5 (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: 42542109; Active phase: HG-5; Carrier gas: He; Salt/Mix CASNO: 64057-70-1 (hydrochloride); 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

1581.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 100 C; End T: 280 C; End time: 5 min; CAS no: 42542109; Active phase: DB-5MS; Carrier gas: He; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Amalfitano, G.; Bessard, J.; Vincent, F.; Eysseric, H.; Bessard, G., Gas chromatographic quantitation of dextropropoxyphene and norpropoxyphene in urine after solid-phase extraction, J. Anal. Toxicol., 20, 1996, 547-554.) NIST Spectra nist ri

1522 (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: 42542109; Active phase: Ultra-2; Salt/Mix CASNO: 64057-70-1 (hydrochloride); 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

1567.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 85 C; End T: 280 C; Start time: 1 min; CAS no: 42542109; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kronstrand, R., Identification of N-methyl-1-(3,4-methylenedioxy-phenyl)-2-butanamine (MBDB) in urine from drug users, J. Anal. Toxicol., 20, 1996, 512-516.) NIST Spectra nist ri

1526.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 42542109; Active phase: Ultra-2; Salt/Mix CASNO: 64057-70-1 (hydrochloride); Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) 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:	283.4±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	52.2±3.0 kJ/mol
Flash Point:	113.2±8.2 °C
Index of Refraction:	1.536
Molar Refractivity:	54.8±0.3 cm³
#H bond acceptors:	3
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.81
ACD/LogD (pH 5.5):	-1.16
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.77
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	30 Å²
Polarizability:	21.7±0.5 10^-24cm³
Surface Tension:	40.9±3.0 dyne/cm
Molar Volume:	175.6±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) = 2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 285.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000227 (Modified Grain method)
 MP (exp database): 150 deg C
 Subcooled liquid VP: 0.00425 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): 5413
 log Kow used: 2.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 451.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.75E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.066E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (KowWin est)
 Log Kaw used: -6.949 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1279
 Biowin2 (Non-Linear Model) : 0.9984
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6055 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6979 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4998
 Biowin6 (MITI Non-Linear Model): 0.4302
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5163
 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): 0.567 Pa (0.00425 mm Hg)
 Log Koa (Koawin est ): 9.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.29E-006 
 Octanol/air (Koa) model: 0.000416 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000191 
 Mackay model : 0.000423 
 Octanol/air (Koa) model: 0.0322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 136.1814 E-12 cm3/molecule-sec
 Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.943 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 501.6
 Log Koc: 2.700 

 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 = 1.058 (BCF = 11.43)
 log Kow used: 2.28 (estimated)

 Volatilization from Water:
 Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.96E+005 hours (1.233E+004 days)
 Half-Life from Model Lake : 3.229E+006 hours (1.345E+005 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 0.0194 1.88 1000 
 Water 20 900 1000 
 Soil 79.9 1.8e+003 1000 
 Sediment 0.113 8.1e+003 0 
 Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site

MDMA C11H15NO2 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

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