ChemSpider 2D Image | N-(2-Ethylphenyl)-3-[(4-methylphenyl)sulfanyl]propanamide | C18H21NOS

N-(2-Ethylphenyl)-3-[(4-methylphenyl)sulfanyl]propanamide

  • Molecular FormulaC18H21NOS
  • Average mass299.430 Da
  • Monoisotopic mass299.134369 Da
  • ChemSpider ID787683

More details:

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

N-(2-Ethylphenyl)-3-[(4-methylphenyl)sulfanyl]propanamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-3-[(4-methylphenyl)sulfanyl]propanamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-3-[(4-méthylphényl)sulfanyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-ethylphenyl)-3-[(4-methylphenyl)thio]- [ACD/Index Name]
664319-00-0 [RN]
AC1LI9AI
AGN-PC-0JXT9J
AKOS000380334
MCULE-9859418992
MolPort-002-813-349
More...

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

AH-487/41797094 [DBID]
ZINC00479294 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 491.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.9±26.8 °C
    Index of Refraction: 1.599
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1678.67
    ACD/KOC (pH 5.5): 7079.85
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1678.73
    ACD/KOC (pH 7.4): 7080.10
    Polar Surface Area: 54 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 266.3±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  2.273
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0164
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  4.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0483 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+004
      Log Koc:  4.451 

 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 = 2.668 (BCF = 465.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.593E+007  hours   (1.497E+006 days)
    Half-Life from Model Lake : 3.919E+008  hours   (1.633E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00162         4.2          1000       
   Water     10.4            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.78            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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