ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide | C14H16N4O2S

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

  • Molecular FormulaC14H16N4O2S
  • Average mass304.367 Da
  • Monoisotopic mass304.099396 Da
  • ChemSpider ID4975141

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

Acetamide, N-[4-(acetylamino)phenyl]-2-[(1-methyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-[(1-méthyl-1H-imidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
457087-88-6 [RN]
AC1O6DV4
AGN-PC-0LU0ST
CHEMBL1878972
HMS1809F08
LEKMXYUSALFBHX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/40094733 [DBID]
NCGC00103110-01 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 84.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 70.32
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.51
    ACD/KOC (pH 7.4): 85.34
    Polar Surface Area: 101 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 233.3±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1274
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -13.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1594
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0054
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 14.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  223 
   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 = 205.7019 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  396.6
      Log Koc:  2.598 

 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 = 0.164 (BCF = 1.459)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.877E+012  hours   (1.199E+011 days)
    Half-Life from Model Lake : 3.139E+013  hours   (1.308E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.55e-005       1.25         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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