ChemSpider 2D Image | 5-MeO-DIPT | C17H26N2O

5-MeO-DIPT

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID133247

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

1H-Indole-3-ethanamine, 5-methoxy-N,N-bis(1-methylethyl)- [ACD/Index Name]
4021-34-5 [RN]
5-MeO-DIPT
5-methoxy-N,N-diisopropyltryptamine
N,N-Diisopropyl-5-methoxytryptamine
N-Isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-N-[2-(5-méthoxy-1H-indol-3-yl)éthyl]-2-propanamine [French] [ACD/IUPAC Name]
N-Isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine
[2-(5-methoxy-1H-indol-3-yl)ethyl]bis(propan-2-yl)amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 411.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.5±25.9 °C
Index of Refraction: 1.562
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.99
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 28 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 265.7±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  92.06
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5982
   Biowin2 (Non-Linear Model)     :   0.4291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2050  (months      )
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0665
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2678
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 12.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.4156 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.416 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.697E+004
      Log Koc:  4.672 

 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 = 2.258 (BCF = 181.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.219E+006  hours   (3.425E+005 days)
    Half-Life from Model Lake : 8.966E+007  hours   (3.736E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.000566        0.814        1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.78            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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