ChemSpider 2D Image | N,N-Diethyltryptamine | C14H20N2

N,N-Diethyltryptamine

  • Molecular FormulaC14H20N2
  • Average mass216.322 Da
  • Monoisotopic mass216.162643 Da
  • ChemSpider ID5865

More details:






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

N,N-Diethyltryptamine [Wiki]
1H-Indole-3-ethanamine, N,N-diethyl- [ACD/Index Name]
1H-Indole-3-ethanamine, N,N-diethyl- (9CI)
20671-78-7 [RN]
5-22-10-00050 [Beilstein]
61-51-8 [RN]
63938-63-6 [RN]
D.E.T.
DET
Indole, 3-(2-(diethylamino)ethyl)-
More...

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

BRN 0153320 [DBID]
DEA No. 7434 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1810 (estimated with error: 83) NIST Spectra mainlib_246229, replib_123163, replib_125730, replib_335559
    • Retention Index (Normal Alkane):

      1886.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 61518; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      1910 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 61518; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1913.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 8 0C/min (9 min) ^ 6 0C/min -> 300 0C; CAS no: 61518; Active phase: SE-54; Data type: Normal alkane RI; Authors: Liu, R.H.; Ku, W.W.; Fitzgerald, M.P., Separation and characterization of amine drugs and their enantiomers by capillary column gas chromatography-mass spectrometry, J. Ass. Offic. Anal. Chem, 66(6), 1983, 1443-1446.) NIST Spectra nist ri
    • Retention Index (Linear):

      1875 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 61518; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      1900 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 61518; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.4±23.2 °C
Index of Refraction: 1.592
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 19 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 208.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  1164
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   1.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.1533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9189
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 10.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.5398 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.058 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.65E+004
      Log Koc:  4.423 

 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 = 1.553 (BCF = 35.69)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.978E+005  hours   (2.074E+004 days)
    Half-Life from Model Lake :  5.43E+006  hours   (2.263E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0101          0.869        1000       
   Water     14.8            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.289           8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form