ChemSpider 2D Image | N-(2-Chlorobenzyl)-2-(1H-indol-3-yl)ethanaminium | C17H18ClN2

N-(2-Chlorobenzyl)-2-(1H-indol-3-yl)ethanaminium

  • Molecular FormulaC17H18ClN2
  • Average mass285.791 Da
  • Monoisotopic mass285.115295 Da
  • ChemSpider ID1301148

  • Charge - Charge

More details:

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

1H-Indole-3-ethanaminium, N-[(2-chlorophenyl)methyl]- [ACD/Index Name]
N-(2-Chlorbenzyl)-2-(1H-indol-3-yl)ethanaminium [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-2-(1H-indol-3-yl)ethanaminium [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-2-(1H-indol-3-yl)éthanaminium [French] [ACD/IUPAC Name]
155503-32-5 [RN]

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

ZINC01864634 [DBID]

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

Density:
Boiling Point: 466.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.8±24.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.87
ACD/KOC (pH 5.5): 7.74
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 35.38
ACD/KOC (pH 7.4): 146.04
Polar Surface Area: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-006 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):  49.8
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6380
   Biowin2 (Non-Linear Model)     :   0.2036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0837
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3509
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.1901 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.003 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.064E+005
      Log Koc:  5.609 

 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 = 2.445 (BCF = 278.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.646E+007  hours   (2.352E+006 days)
    Half-Life from Model Lake : 6.159E+008  hours   (2.566E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000202        0.9          1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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