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Search term: MF = 'C_{18}H_{16}ClN_{3}OS'
ChemSpider 2D Image | 2-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide | C18H16ClN3OS

2-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide

  • Molecular FormulaC18H16ClN3OS
  • Average mass357.857 Da
  • Monoisotopic mass357.070251 Da
  • ChemSpider ID2197662

More details:

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

2-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
2-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
2-[(1-Benzyl-1H-imidazol-2-yl)sulfanyl]-N-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, N-(4-chlorophenyl)-2-[[1-(phenylmethyl)-1H-imidazol-2-yl]thio]- [ACD/Index Name]
2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-chlorophenyl)acetamide
2-[(1-benzyl-1H-imidazol-2-yl)thio]-N-(4-chlorophenyl)acetamide
2-[(1-BENZYLIMIDAZOL-2-YL)SULFANYL]-N-(4-CHLOROPHENYL)ACETAMIDE
690668-09-8 [RN]
N-(4-chlorophenyl)-2-[1-benzylimidazol-2-ylthio]acetamide

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

ZINC04845512 [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: 1.648
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 549.38
    ACD/KOC (pH 5.5): 3081.49
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 614.65
    ACD/KOC (pH 7.4): 3447.58
    Polar Surface Area: 72 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 278.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  1.034
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.874E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.5992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1695  (months      )
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1356
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9470
 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):  4.48E-008 Pa (3.36E-010 mm Hg)
  Log Koa (Koawin est  ): 16.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67 
       Octanol/air (Koa) model:  1.2E+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 = 206.3979 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  1.964E+004
      Log Koc:  4.293 

 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 = 2.663 (BCF = 460.4)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.466E+010  hours   (3.944E+009 days)
    Half-Life from Model Lake : 1.033E+012  hours   (4.303E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00023         1.24         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.8             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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