ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-2-(1H-indol-3-yl)ethanamine | C16H14Cl2N2

2-(2,4-Dichlorophenyl)-2-(1H-indol-3-yl)ethanamine

  • Molecular FormulaC16H14Cl2N2
  • Average mass305.202 Da
  • Monoisotopic mass304.053406 Da
  • ChemSpider ID2547170

More details:

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

1H-Indole-3-ethanamine, β-(2,4-dichlorophenyl)- [ACD/Index Name]
2-(2,4-Dichlorophenyl)-2-(1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(2,4-Dichlorophényl)-2-(1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-2-(1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethan-1-amine
2-(2,4-dichlorophenyl)-2-indol-3-ylethylamine
727718-50-5 [RN]
MFCD04619581 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±27.3 °C
Index of Refraction: 1.684
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 12.06
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 113.97
ACD/KOC (pH 7.4): 477.79
Polar Surface Area: 42 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 226.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-008  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  15.3
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.614E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -9.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4459
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0611  (months      )
   Biowin4 (Primary Survey Model) :   3.0515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6100
 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):  0.000131 Pa (9.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2314 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.553E+005
      Log Koc:  5.658 

 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 = 2.800 (BCF = 631)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+008  hours   (7.199E+006 days)
    Half-Life from Model Lake : 1.885E+009  hours   (7.854E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       5.4e-005        1.09         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.39            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement