ChemSpider 2D Image | 5,6-MDO-DMT | C13H16N2O2

5,6-MDO-DMT

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID10524352

More details:






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

2-(5H-[1,3]Dioxolo[4,5-f]indol-7-yl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(5H-[1,3]Dioxolo[4,5-f]indol-7-yl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(5H-[1,3]Dioxolo[4,5-f]indol-7-yl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
5,6-MDO-DMT [Wiki]
5,6-methylenedioxy-N,N-dimethyltryptamine
5H-1,3-Dioxolo[4,5-f]indole-7-ethanamine, N,N-dimethyl- [ACD/Index Name]
[2-(5H-[1,3]Dioxolo[4,5-f]indol-7-yl)-ethyl]-dimethyl-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±24.6 °C
Index of Refraction: 1.642
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.04
Polar Surface Area: 37 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 186.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-005 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):  5843
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-013  atm-m3/mole
   Group Method:   1.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2400  (months      )
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3656
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5440
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 12.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.5503 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.256 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2211
      Log Koc:  3.345 

 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 = 0.844 (BCF = 6.981)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.648E+004  hours   (2353 days)
    Half-Life from Model Lake : 6.162E+005  hours   (2.568E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0303          0.909        1000       
   Water     28.1            1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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