ChemSpider 2D Image | 2-Chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide | C18H15Cl3N2O

2-Chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide

  • Molecular FormulaC18H15Cl3N2O
  • Average mass381.684 Da
  • Monoisotopic mass380.024994 Da
  • ChemSpider ID4193188

More details:

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

2-Chlor-N-[2-(2,4-dichlorphenyl)-2-(1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[2-(2,4-dichlorophényl)-2-(1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
743452-12-2 [RN]
Acetamide, 2-chloro-N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
2-Chloro-N-[1-(4-chlorophenyl)propyl]acetamide [ACD/IUPAC Name]
MFCD05263735 [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: 626.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4813.17
ACD/KOC (pH 5.5): 15047.95
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4813.17
ACD/KOC (pH 7.4): 15047.93
Polar Surface Area: 45 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 272.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-012  (Modified Grain method)
    Subcooled liquid VP: 9.3E-010 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):  0.1866
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091962 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -12.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3544
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1285
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3438
 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):  1.24E-007 Pa (9.3E-010 mm Hg)
  Log Koa (Koawin est  ): 17.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  1.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0237 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.146E+005
      Log Koc:  5.854 

 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 = 3.202 (BCF = 1594)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+011  hours   (7.05E+009 days)
    Half-Life from Model Lake : 1.846E+012  hours   (7.691E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.45e-005       1.2          1000       
   Water     2.78            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 9.65e+003 hr

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