ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-fluorophenyl)sulfanyl]acetamide | C21H16FN3OS

N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-fluorophenyl)sulfanyl]acetamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID5492402

More details:






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

Acetamide, N-[2-(1H-benzimidazol-2-yl)phenyl]-2-[(4-fluorophenyl)thio]- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-fluorophenyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)phényl]-2-[(4-fluorophényl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)phenyl]-2-[(4-fluorphenyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2-(1H-benzo[d]imidazol-2-yl)phenyl)-2-((4-fluorophenyl)thio)acetamide

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

ZINC04250517 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1477.59
ACD/KOC (pH 5.5): 6075.02
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1830.49
ACD/KOC (pH 7.4): 7525.94
Polar Surface Area: 83 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 271.3±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  4.296
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.984
      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)    :  -0.1187
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8510
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 17.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  2.37E+005 
   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 =  81.1180 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 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    :  1.207E+005
      Log Koc:  5.082 

 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 = 1.998 (BCF = 99.49)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+013  hours   (5.91E+011 days)
    Half-Life from Model Lake : 1.547E+014  hours   (6.447E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000542        3.17         1000       
   Water     9.23            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.795           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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