ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamide | C18H21NOS

2-(Benzylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamide

  • Molecular FormulaC18H21NOS
  • Average mass299.430 Da
  • Monoisotopic mass299.134369 Da
  • ChemSpider ID777495

More details:

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

2-(Benzylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(2-éthyl-6-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(2-ethyl-6-methylphenyl)-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylthio)-N-(2-ethyl-6-methylphenyl)acetamide
2-benzylsulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
2-Benzylsulfanyl-N-(2-ethyl-6-methyl-phenyl)-acetamide
599159-78-1 [RN]
MFCD03637659
N-(6-ethyl-2-methylphenyl)-2-(phenylmethylthio)acetamide

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

ZINC00464048 [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: 462.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.4±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 92.0±0.3 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): 4.57
    ACD/BCF (pH 5.5): 1740.73
    ACD/KOC (pH 5.5): 7265.96
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1741.00
    ACD/KOC (pH 7.4): 7267.09
    Polar Surface Area: 54 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 262.8±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) =  4.01

 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):  4.692
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0526
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8315
 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  ): 13.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  7.14 
   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 =  39.0753 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.885E+004
      Log Koc:  4.460 

 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 = 2.385 (BCF = 242.4)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+008  hours   (4.914E+006 days)
    Half-Life from Model Lake : 1.287E+009  hours   (5.361E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000515        6.57         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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