ChemSpider 2D Image | 5-(nonyloxy)tryptamine | C19H30N2O

5-(nonyloxy)tryptamine

  • Molecular FormulaC19H30N2O
  • Average mass302.454 Da
  • Monoisotopic mass302.235809 Da
  • ChemSpider ID1731

More details:






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

157798-12-4 [RN]
1H-Indole-3-ethanamine, 5-(nonyloxy)- [ACD/Index Name]
2-[5-(Nonyloxy)-1H-indol-3-yl]ethanamin [German] [ACD/IUPAC Name]
2-[5-(Nonyloxy)-1H-indol-3-yl]ethanamine [ACD/IUPAC Name]
2-[5-(Nonyloxy)-1H-indol-3-yl]éthanamine [French] [ACD/IUPAC Name]
5-(Nonyloxy)-1H-indole-3-ethanamine
5-(nonyloxy)tryptamine [Wiki]
5-(nonyloxy)-tryptamine
5-nonyloxytryptamine
1606-47-9 [RN]
More...

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

CHEBI:64149 [DBID]
NCGC00024858-01 [DBID]
Tocris-0901 [DBID]
  • Miscellaneous
    • Chemical Class:

      A tryptamine derivative that consists of serotonin bearing an additional <element>O</element>-nonyl substituent. 5-HT<smallsub>1B</smallsub> selective agonist, several times more potent than sumatript an and inactive as a 5-HT<smallsub>1A</smallsub> agonist (Ki at 5-HT<smallsub>1B</smallsub> = 1 nM, selectivity over 5-HT<smallsub>1A</smallsub> <greaterthan/> 300-fold). ChEBI CHEBI:64149

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

Density: 1.0±0.1 g/cm3
Boiling Point: 469.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±24.6 °C
Index of Refraction: 1.561
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 8.44
ACD/KOC (pH 5.5): 21.64
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 66.19
ACD/KOC (pH 7.4): 169.58
Polar Surface Area: 51 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 294.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  3.777
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-011  atm-m3/mole
   Group Method:   8.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0524
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4632
   Biowin6 (MITI Non-Linear Model):   0.2835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5245
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2429 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.203E+005
      Log Koc:  5.624 

 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 = 2.362 (BCF = 230.3)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.228E+006  hours   (5.118E+004 days)
    Half-Life from Model Lake :  1.34E+007  hours   (5.583E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00735         1.02         1000       
   Water     7.3             900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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