ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-[(pentamethylbenzyl)sulfanyl]acetamide | C22H29NO2S

N-(4-Ethoxyphenyl)-2-[(pentamethylbenzyl)sulfanyl]acetamide

  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID1029967

More details:






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

Acetamide, N-(4-ethoxyphenyl)-2-[[(2,3,4,5,6-pentamethylphenyl)methyl]thio]- [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-[(pentamethylbenzyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-[(pentamethylbenzyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-[(pentaméthylbenzyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
MFCD00169485 [MDL number]
N-(4-ethoxyphenyl)-2-[(2,3,4,5,6-pentamethylbenzyl)sulfanyl]acetamide
N-(4-ethoxyphenyl)-2-[(2,3,4,5,6-pentamethylphenyl)methylthio]acetamide

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

AA-768/32245038 [DBID]
ZINC01000128 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 564.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16335.98
ACD/KOC (pH 5.5): 36086.83
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16337.00
ACD/KOC (pH 7.4): 36089.09
Polar Surface Area: 64 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 335.6±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-011  (Modified Grain method)
    Subcooled liquid VP: 5.27E-009 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):  0.006443
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.815E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -10.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1861
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8915  (months      )
   Biowin4 (Primary Survey Model) :   3.2516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2124
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8293
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  6.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0643 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.044E+004
      Log Koc:  4.956 

 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 = 4.577 (BCF = 3.771e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+009  hours   (6.885E+007 days)
    Half-Life from Model Lake : 1.803E+010  hours   (7.511E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.000381        2.67         1000       
   Water     1.36            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 6.03e+003 hr




                    

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