ChemSpider 2D Image | N-Acetyl-3,4-methylenedioxymethamphetamine | C13H17NO3

N-Acetyl-3,4-methylenedioxymethamphetamine

  • Molecular FormulaC13H17NO3
  • Average mass235.279 Da
  • Monoisotopic mass235.120850 Da
  • ChemSpider ID476536

More details:

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

Acetamide, N-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-N-methyl- [ACD/Index Name]
N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-N-methylacetamid [German] [ACD/IUPAC Name]
N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-N-methylacetamide [ACD/IUPAC Name]
N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-N-méthylacétamide [French] [ACD/IUPAC Name]
N-Acetyl-3,4-methylenedioxymethamphetamine
N-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-N-methylacetamide
N-Methyl mda acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 369.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.4±22.1 °C
Index of Refraction: 1.541
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 246.71
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.43
ACD/KOC (pH 7.4): 246.71
Polar Surface Area: 39 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 204.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  381.6
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1642
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4685
   Biowin6 (MITI Non-Linear Model):   0.4244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3084
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 11.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1680 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  372.8
      Log Koc:  2.571 

 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 = 0.989 (BCF = 9.748)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+008  hours   (4.195E+006 days)
    Half-Life from Model Lake : 1.098E+009  hours   (4.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       8.09e-005       3.42         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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