ChemSpider 2D Image | EMDT | C15H22N2O

EMDT

  • Molecular FormulaC15H22N2O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293710

More details:






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

[2-(2-Ethyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
1H-Indole-3-ethanamine, 2-ethyl-5-methoxy-N,N-dimethyl- [ACD/Index Name]
2-(2-Ethyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(2-Ethyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(2-Éthyl-5-méthoxy-1H-indol-3-yl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-ethyl-5-methoxy-N,N-dimethyltryptamine
[2-(2-Ethyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine (C4H4O4)
263744-72-5 [RN]
EDMT
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  612
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-011  atm-m3/mole
   Group Method:   2.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -8.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6663
   Biowin2 (Non-Linear Model)     :   0.6660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1921  (months      )
   Biowin4 (Primary Survey Model) :   3.1444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0540
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8829
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 11.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.2933 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.281 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.614E+004
      Log Koc:  4.208 

 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 = 1.658 (BCF = 45.51)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.418E+005  hours   (1.841E+004 days)
    Half-Life from Model Lake :  4.82E+006  hours   (2.008E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00779         0.909        1000       
   Water     12              1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.346           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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