ChemSpider 2D Image | Dipropyltryptamine | C16H24N2

Dipropyltryptamine

  • Molecular FormulaC16H24N2
  • Average mass244.375 Da
  • Monoisotopic mass244.193954 Da
  • ChemSpider ID5866

More details:






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

1H-Indole-3-ethanamine, N,N-dipropyl- [ACD/Index Name]
61-52-9 [RN]
Dipropyltryptamine [Wiki]
DPT
N,N-DIPROPYLTRYPTAMINE [Wiki]
N,N-Dipropyltryptamine(DPT)
N-[2-(1H-Indol-3-yl)ethyl]-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-N-propyl-1-propanamine [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-N-propylpropan-1-amine
More...

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

BRN 0173122 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14180]
    • Safety:

      20/21/22 Novochemy [NC-14180]
      20/21/36/37/39 Novochemy [NC-14180]
      GHS07; GHS09 Novochemy [NC-14180]
      H332; H403 Novochemy [NC-14180]
      P260; P262 Biosynth D-6500
      P332+P313; P305+P351+P338 Novochemy [NC-14180]
      Warning Novochemy [NC-14180]
      Xn Novochemy [NC-14180]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 188.1±23.2 °C
Index of Refraction: 1.575
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 4.83
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 5.06
ACD/KOC (pH 7.4): 23.14
Polar Surface Area: 19 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 241.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-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):  119.1
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.180E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4806
   Biowin2 (Non-Linear Model)     :   0.1084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8669
 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  ): 10.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.8331 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.514 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    :  9.013E+004
      Log Koc:  4.955 

 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 = 2.309 (BCF = 203.6)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.645E+005  hours   (1.102E+004 days)
    Half-Life from Model Lake : 2.886E+006  hours   (1.202E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0152          0.851        1000       
   Water     13.6            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  2.6             8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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