ChemSpider 2D Image | 4-Chloro-N-(2-{3-[(2-chlorobenzyl)sulfanyl]-1H-indol-1-yl}ethyl)benzamide | C24H20Cl2N2OS

4-Chloro-N-(2-{3-[(2-chlorobenzyl)sulfanyl]-1H-indol-1-yl}ethyl)benzamide

  • Molecular FormulaC24H20Cl2N2OS
  • Average mass455.399 Da
  • Monoisotopic mass454.067352 Da
  • ChemSpider ID3440287

More details:

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

4-Chlor-N-(2-{3-[(2-chlorbenzyl)sulfanyl]-1H-indol-1-yl}ethyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-{3-[(2-chlorobenzyl)sulfanyl]-1H-indol-1-yl}ethyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(2-{3-[(2-chlorobenzyl)sulfanyl]-1H-indol-1-yl}éthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[2-[3-[[(2-chlorophenyl)methyl]thio]-1H-indol-1-yl]ethyl]- [ACD/Index Name]
4-chloro-N-(2-(3-((2-chlorobenzyl)thio)-1H-indol-1-yl)ethyl)benzamide
4-chloro-N-[2-(3-{[(2-chlorophenyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]benzamide
4-chloro-N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
532972-26-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 670.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.2±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 127.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24261.35
    ACD/KOC (pH 5.5): 47896.90
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24261.35
    ACD/KOC (pH 7.4): 47896.90
    Polar Surface Area: 59 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 350.5±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-011 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):  0.001282
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041561 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3760
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3537
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7323
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 20.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  3.22E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5656 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.174E+007
      Log Koc:  7.070 

 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 = 4.725 (BCF = 5.305e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.839E+011  hours   (2.433E+010 days)
    Half-Life from Model Lake : 6.369E+012  hours   (2.654E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.000261        1.16         1000       
   Water     0.659           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

    Click to predict properties on the Chemicalize site


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