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ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-1-pentanamine | C15H22N2

N-[2-(1H-Indol-3-yl)ethyl]-1-pentanamine

  • Molecular FormulaC15H22N2
  • Average mass230.349 Da
  • Monoisotopic mass230.178299 Da
  • ChemSpider ID15259292

More details:





Date of deprecation: 14:30, Nov 7, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Indole-3-ethanamine, N-pentyl- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)ethyl]-1-pentanamin [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-1-pentanamine [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-1-pentanamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 387.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 63.6±0.0 kJ/mol
Flash Point: 188.1±0.0 °C
Index of Refraction: 1.576
Molar Refractivity: 74.8±0.0 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.83
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 28 Å2
Polarizability: 29.7±0.0 10-24cm3
Surface Tension: 41.6±0.0 dyne/cm
Molar Volume: 226.0±0.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-006  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  215.1
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-010  atm-m3/mole
   Group Method:   5.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.693E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2930
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1471
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.6591 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.587 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.071E+004
      Log Koc:  4.849 

 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 = 2.146 (BCF = 140)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.551E+006  hours   (6.462E+004 days)
    Half-Life from Model Lake : 1.692E+007  hours   (7.049E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00911         0.886        1000       
   Water     16.8            360          1000       
   Soil      82.1            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 737 hr




                    

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