ChemSpider 2D Image | 4-{[(4-Chlorophenyl)sulfanyl]methyl}-N-(2-ethoxyphenyl)benzamide | C22H20ClNO2S

4-{[(4-Chlorophenyl)sulfanyl]methyl}-N-(2-ethoxyphenyl)benzamide

  • Molecular FormulaC22H20ClNO2S
  • Average mass397.918 Da
  • Monoisotopic mass397.090332 Da
  • ChemSpider ID1697424

More details:

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

4-{[(4-Chlorophenyl)sulfanyl]methyl}-N-(2-ethoxyphenyl)benzamide [ACD/IUPAC Name]
4-{[(4-Chlorophényl)sulfanyl]méthyl}-N-(2-éthoxyphényl)benzamide [French] [ACD/IUPAC Name]
4-{[(4-Chlorphenyl)sulfanyl]methyl}-N-(2-ethoxyphenyl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 4-[[(4-chlorophenyl)thio]methyl]-N-(2-ethoxyphenyl)- [ACD/Index Name]
4-(4-Chloro-phenylsulfanylmethyl)-N-(2-ethoxy-phenyl)-benzamide
4-{[(4-chlorophenyl)thio]methyl}-N-(2-ethoxyphenyl)benzamide

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

ZINC02958179 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5915.59
ACD/KOC (pH 5.5): 17441.67
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5915.57
ACD/KOC (pH 7.4): 17441.62
Polar Surface Area: 64 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 309.8±5.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-012  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  0.04612
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00089149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -11.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7177
   Biowin2 (Non-Linear Model)     :   0.5701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0009  (months      )
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1621
 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):  9.84E-008 Pa (7.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  1.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7948 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.914 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    :  9.92E+004
      Log Koc:  4.997 

 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 = 3.659 (BCF = 4565)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.994E+009  hours   (2.914E+008 days)
    Half-Life from Model Lake : 7.629E+010  hours   (3.179E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.000947        7.83         1000       
   Water     3.44            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  39.5            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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