ChemSpider 2D Image | N-PROPIONYL-5-METHOXYTRYPTAMINE | C14H18N2O2

N-PROPIONYL-5-METHOXYTRYPTAMINE

  • Molecular FormulaC14H18N2O2
  • Average mass246.305 Da
  • Monoisotopic mass246.136826 Da
  • ChemSpider ID350869

More details:

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

66012-82-6 [RN]
N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)propionamide
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]propanamide [ACD/IUPAC Name]
N-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
N-PROPIONYL-5-METHOXYTRYPTAMINE
Propanamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
5-methoxy-N-propionyltryptamine
AC1L9B5X
AC1Q2RTM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02078470 [DBID]
BRN 0410476 [DBID]
NCI60_036191 [DBID]
NSC700698 [DBID]
ZINC00317413 [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: 516.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±27.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.14
    ACD/KOC (pH 5.5): 266.00
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.14
    ACD/KOC (pH 7.4): 266.00
    Polar Surface Area: 54 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 214.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 5.77E-007 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):  371.3
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.951E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -11.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0270
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.2455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1644
 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):  7.69E-005 Pa (5.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.585 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4195 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4926
      Log Koc:  3.693 

 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 = 0.945 (BCF = 8.813)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.703E+010  hours   (1.126E+009 days)
    Half-Life from Model Lake : 2.948E+011  hours   (1.228E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       9.12e-007       1.2          1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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