ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfanyl]-N-(4-ethoxyphenyl)propanamide | C17H18ClNO2S

2-[(4-Chlorophenyl)sulfanyl]-N-(4-ethoxyphenyl)propanamide

  • Molecular FormulaC17H18ClNO2S
  • Average mass335.848 Da
  • Monoisotopic mass335.074677 Da
  • ChemSpider ID2141244

More details:

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

2-[(4-Chlorophenyl)sulfanyl]-N-(4-ethoxyphenyl)propanamide [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfanyl]-N-(4-éthoxyphényl)propanamide [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfanyl]-N-(4-ethoxyphenyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-[(4-chlorophenyl)thio]-N-(4-ethoxyphenyl)- [ACD/Index Name]
2-(4-Chloro-phenylsulfanyl)-N-(4-ethoxy-phenyl)-propionamide
2-[(4-chlorophenyl)thio]-N-(4-ethoxyphenyl)propanamide

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

AG-690/12245377 [DBID]
BAS 01980028 [DBID]
BIM-0012308.P001 [DBID]
CBMicro_012284 [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: 515.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3271.63
ACD/KOC (pH 5.5): 11414.45
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3271.82
ACD/KOC (pH 7.4): 11415.13
Polar Surface Area: 64 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 268.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-010  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  1.092
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.7620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1381  (months      )
   Biowin4 (Primary Survey Model) :   3.4804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1063
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0185
 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):  1.05E-005 Pa (7.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9722 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+004
      Log Koc:  4.018 

 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 = 2.761 (BCF = 577.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+009  hours   (4.383E+007 days)
    Half-Life from Model Lake : 1.148E+010  hours   (4.781E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       7.3e-005        7.79         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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