ChemSpider 2D Image | (±)-N-Ethyl-3,4-methylenedioxyamphetamine | C12H17NO2

(±)-N-Ethyl-3,4-methylenedioxyamphetamine

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID94775

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(±)-N-Ethyl-3,4-methylenedioxyamphetamine
(±)-MDE
1-(1,3-Benzodioxol-5-yl)-N-ethyl-2-propanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-ethyl-2-propanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-éthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N-ethylpropan-2-amine
1,3-Benzodioxole-5-ethanamine, N-ethyl-α-methyl- [ACD/Index Name]
3,4-methylenedioxyethamphetamine
82801-81-8 [RN]
MDE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ML1I4KK67B [DBID]
UNII:ML1I4KK67B [DBID]
  • Miscellaneous
    • Chemical Class:

      A secondary amino compound that is <element>N</element>-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. ChEBI CHEBI:132234

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

Density: 1.1±0.1 g/cm3
Boiling Point: 299.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 122.1±8.2 °C
Index of Refraction: 1.531
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 192.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000573  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  1747
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.945E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -6.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1212
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5075
   Biowin6 (MITI Non-Linear Model):   0.4363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5423
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 9.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  0.000968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.0719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.7701 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  925.1
      Log Koc:  2.966 

 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 = 1.436 (BCF = 27.3)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+005  hours   (9622 days)
    Half-Life from Model Lake : 2.519E+006  hours   (1.05E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0214          1.79         1000       
   Water     15.7            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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