ChemSpider 2D Image | N-[5-Chloro-3-(4-chlorophenyl)-1H-indol-1-yl]-N-[2-(dimethylamino)ethyl]-N',N'-dimethyl-1,2-ethanediamine | C22H28Cl2N4

N-[5-Chloro-3-(4-chlorophenyl)-1H-indol-1-yl]-N-[2-(dimethylamino)ethyl]-N',N'-dimethyl-1,2-ethanediamine

  • Molecular FormulaC22H28Cl2N4
  • Average mass419.391 Da
  • Monoisotopic mass418.169098 Da
  • ChemSpider ID38787

More details:

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

1,2-Ethanediamine, N1-[5-chloro-3-(4-chlorophenyl)-1H-indol-1-yl]-N1-[2-(dimethylamino)ethyl]-N2,N2-dimethyl- [ACD/Index Name]
N-[5-Chlor-3-(4-chlorphenyl)-1H-indol-1-yl]-N-[2-(dimethylamino)ethyl]-N',N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-[5-Chloro-3-(4-chlorophenyl)-1H-indol-1-yl]-N-[2-(dimethylamino)ethyl]-N',N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N-[5-Chloro-3-(4-chlorophényl)-1H-indol-1-yl]-N-[2-(diméthylamino)éthyl]-N',N'-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
n-[5-chloro-3-(4-chlorophenyl)-1h-indol-1-yl]-n-[2-(dimethylamino)ethyl]-n',n'-dimethylethane-1,2-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.8±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 5.94
Polar Surface Area: 15 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 359.4±7.0 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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  2.381
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2275
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3360  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4278
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0959
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 19.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  2.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.4328 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.324E+006
      Log Koc:  6.726 

 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 = 2.903 (BCF = 800.7)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+013  hours   (4.713E+011 days)
    Half-Life from Model Lake : 1.234E+014  hours   (5.142E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       1.4e-008        1.05         1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.88            3.89e+004    0          
     Persistence Time: 8.83e+003 hr

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