ChemSpider 2D Image | 2-{[1-(4-Fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(1-naphthyl)acetamide | C21H16FN3OS

2-{[1-(4-Fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(1-naphthyl)acetamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID3490710

More details:






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

2-{[1-(4-Fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-{[1-(4-Fluorophényl)-1H-imidazol-2-yl]sulfanyl}-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
2-{[1-(4-Fluorphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[1-(4-fluorophenyl)-1H-imidazol-2-yl]thio]-N-1-naphthalenyl- [ACD/Index Name]
2-((1-(4-fluorophenyl)-1H-imidazol-2-yl)thio)-N-(naphthalen-1-yl)acetamide
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
2-{[1-(4-fluorophenyl)-1H-imidazol-2-yl]thio}-N-1-naphthylacetamide
688336-96-1 [RN]

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

ZINC02723645 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1463.45
ACD/KOC (pH 5.5): 6416.09
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1464.70
ACD/KOC (pH 7.4): 6421.54
Polar Surface Area: 72 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 291.4±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-011 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):  0.4891
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.854E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -15.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0320
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9039  (months      )
   Biowin4 (Primary Survey Model) :   3.5221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1105
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9464
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 20.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  6.44E+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 = 343.0117 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.451 Min
   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    :  7.374E+005
      Log Koc:  5.868 

 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 = 2.849 (BCF = 705.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+014  hours   (1.247E+013 days)
    Half-Life from Model Lake : 3.265E+015  hours   (1.361E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.21e-006       0.748        1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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