ChemSpider 2D Image | N-(4-Chlorobenzyl)-2-(5-methoxy-1H-indol-3-yl)ethanamine | C18H19ClN2O

N-(4-Chlorobenzyl)-2-(5-methoxy-1H-indol-3-yl)ethanamine

  • Molecular FormulaC18H19ClN2O
  • Average mass314.809 Da
  • Monoisotopic mass314.118591 Da
  • ChemSpider ID4371664

More details:

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

1H-Indole-3-ethanamine, N-[(4-chlorophenyl)methyl]-5-methoxy- [ACD/Index Name]
N-(4-Chlorbenzyl)-2-(5-methoxy-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-(5-methoxy-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-(5-méthoxy-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
(4-chlorobenzyl)[2-(5-methoxy-1{H}-indol-3-yl)ethyl]amine
(4-chlorobenzyl)[2-(5-methoxy-1H-indol-3-yl)ethyl]amine
(4-Chloro-benzyl)-[2-(5-methoxy-1H-indol-3-yl)-ethyl]-amine
[(4-CHLOROPHENYL)METHYL][2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]AMINE
[(4-chlorophenyl)methyl][2-(5-methoxyindol-3-yl)ethyl]amine
155639-11-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4135/0176323 [DBID]
ZERO/004802 [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: 497.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±27.3 °C
Index of Refraction: 1.639
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.07
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 29.20
ACD/KOC (pH 7.4): 114.52
Polar Surface Area: 37 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 256.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-009  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  28.39
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.6126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1883  (months      )
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0144
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1570
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  85.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.0197 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.925 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.833E+005
      Log Koc:  5.452 

 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 = 2.507 (BCF = 321.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.989E+008  hours   (4.162E+007 days)
    Half-Life from Model Lake :  1.09E+010  hours   (4.54E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.7e-005        0.898        1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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