ChemSpider 2D Image | Dipropyl-5-CT | C17H25N3O

Dipropyl-5-CT

  • Molecular FormulaC17H25N3O
  • Average mass287.400 Da
  • Monoisotopic mass287.199768 Da
  • ChemSpider ID137651

More details:

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

1H-Indole-5-carboxamide, 3-[2-(dipropylamino)ethyl]- [ACD/Index Name]
3-[2-(Dipropylamino)ethyl]-1H-indol-5-carboxamid [German] [ACD/IUPAC Name]
3-[2-(Dipropylamino)ethyl]-1H-indole-5-carboxamide [ACD/IUPAC Name]
3-[2-(Dipropylamino)éthyl]-1H-indole-5-carboxamide [French] [ACD/IUPAC Name]
Dipropyl-5-CT
1H-Indole-5-carboxamide, 3-(2-(dipropylamino)ethyl)-
74885-25-9 [RN]
DP5CT
DP-5-CT
DP-5-CT|DP5CT|N,N-dipropylcarboxamidotryptamine
More...

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

Lopac-D-132 [DBID]
NCGC00015310-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 510.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.5±27.3 °C
Index of Refraction: 1.597
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.33
Polar Surface Area: 62 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 259.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-010  (Modified Grain method)
    Subcooled liquid VP: 6.62E-008 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):  78.84
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.895E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -13.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.4933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1802  (months      )
   Biowin4 (Primary Survey Model) :   3.2820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1240
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3393
 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):  8.83E-006 Pa (6.62E-008 mm Hg)
  Log Koa (Koawin est  ): 16.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  3.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.9259 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.530 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.809E+004
      Log Koc:  4.448 

 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 = 1.343 (BCF = 22.01)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+012  hours   (5.031E+010 days)
    Half-Life from Model Lake : 1.317E+013  hours   (5.489E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       8.66e-008       0.951        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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