ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide | C23H18ClN3OS

N-(4-Chlorophenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC23H18ClN3OS
  • Average mass419.927 Da
  • Monoisotopic mass419.085907 Da
  • ChemSpider ID2052902

More details:

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

Acetamide, N-(4-chlorophenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[(4,5-diphényl-1H-imidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
530109-35-4 [RN]
AC1MCLHO
AGN-PC-0KKUQA
AKOS003080332
BEDLGLCTBOLJRQ-UHFFFAOYSA-N
MCULE-8047209686
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-061/33260003 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 118.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5772.81
    ACD/KOC (pH 5.5): 17062.71
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5861.84
    ACD/KOC (pH 7.4): 17325.87
    Polar Surface Area: 83 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 303.0±5.0 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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-017  (Modified Grain method)
    Subcooled liquid VP: 6.7E-014 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):  0.03508
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.159E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -14.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.7891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0544  (months      )
   Biowin4 (Primary Survey Model) :   3.2917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2399
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0077
 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):  8.93E-012 Pa (6.7E-014 mm Hg)
  Log Koa (Koawin est  ): 20.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+005 
       Octanol/air (Koa) model:  6.53E+007 
   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 =  51.8639 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 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    :  4.106E+005
      Log Koc:  5.613 

 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 = 3.643 (BCF = 4398)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+013  hours   (1.247E+012 days)
    Half-Life from Model Lake : 3.264E+014  hours   (1.36E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00366         4.95         1000       
   Water     3.56            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.5            1.3e+004     0          
     Persistence Time: 4.46e+003 hr

    Click to predict properties on the Chemicalize site


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