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ChemSpider 2D Image | 2-[(2-Anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamide | C18H20N2O3S

2-[(2-Anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC18H20N2O3S
  • Average mass344.428 Da
  • Monoisotopic mass344.119476 Da
  • ChemSpider ID502911

More details:






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

2-[(2-Anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-[(2-Anilino-2-oxoethyl)sulfanyl]-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-[(2-Anilino-2-oxoéthyl)sulfanyl]-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]thio]-N-phenyl- [ACD/Index Name]
2-({2-[(4-methoxybenzyl)amino]-2-oxoethyl}sulfanyl)-N-phenylacetamide
2-({N-[(4-methoxyphenyl)methyl]carbamoyl}methylthio)-N-phenylacetamide
2-(2-anilino-2-oxoethyl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
2-[(2-anilino-2-oxoethyl)thio]-N-(4-methoxybenzyl)acetamide
2-[(4-Methoxy-benzylcarbamoyl)-methylsulfanyl]-N-phenyl-acetamide
329921-59-7 [RN]
More...

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

A2660/0113393 [DBID]
AG-205/32649014 [DBID]
BIM-0037485.P001 [DBID]
CBMicro_037647 [DBID]
ZINC02843378 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.7±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.36
ACD/KOC (pH 5.5): 782.34
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.36
ACD/KOC (pH 7.4): 782.34
Polar Surface Area: 93 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 276.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.75E-010 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):  30.22
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2639
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2535
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7973
 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):  3.67E-008 Pa (2.75E-010 mm Hg)
  Log Koa (Koawin est  ): 16.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.8 
       Octanol/air (Koa) model:  2.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4020 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4585
      Log Koc:  3.661 

 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 = 1.415 (BCF = 25.98)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.546E+012  hours   (2.727E+011 days)
    Half-Life from Model Lake : 7.141E+013  hours   (2.975E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       7.11e-006       4.18         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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