ChemSpider 2D Image | 3,4-Methylenedioxy-N,N-dimethylamphetamine | C12H17NO2

3,4-Methylenedioxy-N,N-dimethylamphetamine

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID479880

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4-Methylenedioxy-N,N-dimethylamphetamine
1-(1,3-Benzodioxol-5-yl)-N,N-dimethyl-2-propanamin [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N,N-dimethyl-2-propanamine [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-N,N-diméthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
1,3-Benzodioxole-5-ethanamine, N,N,α-trimethyl- [ACD/Index Name]
74698-50-3 [RN]
L6K8DR1S8O
Methylenedioxydimethylamphetamine [Wiki]
N,N-DIMETHYL-3,4-METHYLENEDIOXYAMPHETAMINE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 99.0±10.1 °C
Index of Refraction: 1.537
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.41
Polar Surface Area: 22 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 190.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00155  (Modified Grain method)
    Subcooled liquid VP: 0.00391 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):  3029
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7621
   Biowin2 (Non-Linear Model)     :   0.9486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3404
   Biowin6 (MITI Non-Linear Model):   0.2277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8154
 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):  0.521 Pa (0.00391 mm Hg)
  Log Koa (Koawin est  ): 9.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-006 
       Octanol/air (Koa) model:  0.000307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000208 
       Mackay model           :  0.00046 
       Octanol/air (Koa) model:  0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4462 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000334 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.7
      Log Koc:  2.774 

 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 = 1.221 (BCF = 16.62)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+005  hours   (5815 days)
    Half-Life from Model Lake : 1.523E+006  hours   (6.344E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0323          1.83         1000       
   Water     18.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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