ChemSpider 2D Image | N-(3-Chloro-4-ethoxy-5-methoxybenzyl)-2-(1H-indol-3-yl)ethanamine | C20H23ClN2O2

N-(3-Chloro-4-ethoxy-5-methoxybenzyl)-2-(1H-indol-3-yl)ethanamine

  • Molecular FormulaC20H23ClN2O2
  • Average mass358.862 Da
  • Monoisotopic mass358.144806 Da
  • ChemSpider ID1419024

More details:

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

1H-Indole-3-ethanamine, N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]- [ACD/Index Name]
N-(3-Chlor-4-ethoxy-5-methoxybenzyl)-2-(1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N-(3-Chloro-4-ethoxy-5-methoxybenzyl)-2-(1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N-(3-Chloro-4-éthoxy-5-méthoxybenzyl)-2-(1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
(3-chloro-4-ethoxy-5-methoxybenzyl)[2-(1H-indol-3-yl)ethyl]amine
(3-Chloro-4-ethoxy-5-methoxy-benzyl)-[2-(1H-indol-3-yl)-ethyl]-amine
[(3-CHLORO-4-ETHOXY-5-METHOXYPHENYL)METHYL][2-(1H-INDOL-3-YL)ETHYL]AMINE
774551-15-4 [RN]
AC1LYAIA
AGN-PC-0K9DBB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42887252 [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: 526.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.1±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 3.04
    ACD/KOC (pH 5.5): 11.18
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 70.15
    ACD/KOC (pH 7.4): 257.84
    Polar Surface Area: 46 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 297.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-010  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  13.87
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0329  (months      )
   Biowin4 (Primary Survey Model) :   3.2936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1202
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0628
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.0368 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.840 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.876E+005
      Log Koc:  5.588 

 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 = 2.550 (BCF = 354.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+010  hours   (5.67E+008 days)
    Half-Life from Model Lake : 1.485E+011  hours   (6.186E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       8.33e-006       0.795        1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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