ChemSpider 2D Image | MDMA | C11H15NO2

MDMA

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID1556

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(±)-(3,4-Methylenedioxy)methamphetamine
(±)-N-Methyl-1-(3,4-methylenedioxyphenyl)-2-aminopropane
(±)-N-Methyl-3,4-(methylenedioxy)amphetamine
(RS)-3,4-(methylenedioxy)methamphetamine
1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-methylpropan-2-amine
1,3-Benzodioxole-5-ethanamine, N,α-dimethyl- [ACD/Index Name]
3,4-Methylenedioxymethamphetamine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07577 [DBID]
CHEBI:1391 [DBID]
DEA No. 7405 [DBID]
DivK1c_000962 [DBID]
HSDB 6929 [DBID]
KBio1_000962 [DBID]
NINDS_000962 [DBID]
NSC168383 [DBID]
  • 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




                    

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