ChemSpider 2D Image | 2-[(1,4,5-Triphenyl-1H-imidazol-2-yl)sulfanyl]acetamide | C23H19N3OS

2-[(1,4,5-Triphenyl-1H-imidazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC23H19N3OS
  • Average mass385.482 Da
  • Monoisotopic mass385.124878 Da
  • ChemSpider ID1118349

More details:

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

2-[(1,4,5-Triphenyl-1H-imidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(1,4,5-Triphenyl-1H-imidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(1,4,5-Triphényl-1H-imidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1,4,5-triphenyl-1H-imidazol-2-yl)thio]- [ACD/Index Name]
2-(1,4,5-triphenylimidazol-2-yl)sulfanylacetamide
2-[(1,4,5-triphenyl-1H-imidazol-2-yl)thio]acetamide
340297-18-9 [RN]
AC1LPMQX
AGN-PC-0K3TT6
AKOS001419344
More...

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

AG-205/14672026 [DBID]
ZINC01167588 [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: 624.3±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.4±32.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 115.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1957.11
    ACD/KOC (pH 5.5): 7899.45
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1959.28
    ACD/KOC (pH 7.4): 7908.19
    Polar Surface Area: 86 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 312.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-012 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):  0.5421
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -16.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1584
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4827
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 21.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  5.33E+008 
   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 =  53.6259 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.393 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    :  1.417E+006
      Log Koc:  6.151 

 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 = 2.764 (BCF = 580.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.229E+015  hours   (1.345E+014 days)
    Half-Life from Model Lake : 3.523E+016  hours   (1.468E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       3.75e-006       4.79         1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.51            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement