ChemSpider 2D Image | N-(1-Naphthalenylmethyl)-1H-indole-3-ethanamine | C21H20N2

N-(1-Naphthalenylmethyl)-1H-indole-3-ethanamine

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID1370621

More details:

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

183275-88-9 [RN]
1H-Indole-3-ethanamine, N-(1-naphthalenylmethyl)- [ACD/Index Name]
2-(1H-Indol-3-yl)-N-(1-naphthylmethyl)ethanamin [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-(1-naphthylmethyl)ethanamine [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-(1-naphtylméthyl)éthanamine [French] [ACD/IUPAC Name]
N-(1-Naphthalenylmethyl)-1H-indole-3-ethanamine
[2-(1H-INDOL-3-YL)ETHYL](NAPHTHALEN-1-YLMETHYL)AMINE
[2-(1H-INDOL-3-YL)ETHYL][(NAPHTHALEN-1-YL)METHYL]AMINE
[2-(1H-Indol-3-yl)-ethyl]-naphthalen-1-ylmethyl-amine
2-(1H-indol-3-yl)-N-(naphthalen-1-ylmethyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13701806 [DBID]
ChemDiv3_003886 [DBID]
EU-0080088 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.8±24.6 °C
    Index of Refraction: 1.701
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 2.63
    ACD/KOC (pH 5.5): 9.45
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 24.59
    ACD/KOC (pH 7.4): 88.27
    Polar Surface Area: 28 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 254.8±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  1.104
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.6059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1116
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2349
 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):  1.11E-005 Pa (8.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.5190 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.163 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.786E+006
      Log Koc:  6.445 

 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 = 2.854 (BCF = 714.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.393E+008  hours   (1.83E+007 days)
    Half-Life from Model Lake : 4.792E+009  hours   (1.997E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000231        0.906        1000       
   Water     9.69            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  9.55            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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