ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide | C14H17N3O2S

N-(4-Ethoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC14H17N3O2S
  • Average mass291.369 Da
  • Monoisotopic mass291.104156 Da
  • ChemSpider ID590344

More details:

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

Acetamide, N-(4-ethoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-[(1-méthyl-1H-imidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
212074-68-5 [RN]
JS-0438
MFCD00169482 [MDL number]
N-(4-Ethoxy-phenyl)-2-(1-methyl-1H-imidazol-2-ylsulfanyl)-acetamide
N-(4-ethoxyphenyl)-2-(1-methylimidazol-2-ylthio)acetamide
N-(4-ETHOXYPHENYL)-2-[(1-METHYLIMIDAZOL-2-YL)SULFANYL]ACETAMIDE

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

MLS000055444 [DBID]
SMR000065951 [DBID]
ZINC00041525 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.603
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 22.80
    ACD/KOC (pH 5.5): 309.11
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.53
    ACD/KOC (pH 7.4): 373.13
    Polar Surface Area: 81 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 237.8±7.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  85.04
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9509
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2335
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7733 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.8
      Log Koc:  2.577 

 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 = 1.292 (BCF = 19.6)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.49E+010  hours   (2.704E+009 days)
    Half-Life from Model Lake :  7.08E+011  hours   (2.95E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       8.8e-006        1.21         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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