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

N-(4-Ethylphenyl)-2-[(3-methylbenzyl)sulfanyl]acetamide

  • Molecular FormulaC18H21NOS
  • Average mass299.430 Da
  • Monoisotopic mass299.134369 Da
  • ChemSpider ID640906

More details:

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

Acetamide, N-(4-ethylphenyl)-2-[[(3-methylphenyl)methyl]thio]- [ACD/Index Name]
N-(4-Ethylphenyl)-2-[(3-methylbenzyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Ethylphenyl)-2-[(3-methylbenzyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Éthylphényl)-2-[(3-méthylbenzyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
685845-19-6 [RN]
N-(4-ethylphenyl)-2-((3-methylbenzyl)thio)acetamide
N-(4-ethylphenyl)-2-[(3-methylbenzyl)thio]acetamide
N-(4-ethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
N-(4-ethylphenyl)-2-[(3-methylphenyl)methylthio]acetamide

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

ZINC00148711 [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: 484.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.6±27.3 °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): 4.51
ACD/BCF (pH 5.5): 1587.05
ACD/KOC (pH 5.5): 6801.07
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1587.10
ACD/KOC (pH 7.4): 6801.28
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) =  5.13

 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):  0.5147
       log Kow used: 5.13 (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]:  1.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.584
      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)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0497
 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  ): 14.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  94.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4622 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.953 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    :  2.769E+004
      Log Koc:  4.442 

 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 = 3.250 (BCF = 1778)
       log Kow used: 5.13 (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:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000414        5.91         1000       
   Water     7.48            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  22.6            8.1e+003     0          
     Persistence Time: 2.35e+003 hr

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