ChemSpider 2D Image | N-Cyclohexyl-2-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]sulfanyl}acetamide | C22H24FN3OS

N-Cyclohexyl-2-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]sulfanyl}acetamide

  • Molecular FormulaC22H24FN3OS
  • Average mass397.509 Da
  • Monoisotopic mass397.162415 Da
  • ChemSpider ID1212945

More details:

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

Acetamide, N-cyclohexyl-2-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]thio]- [ACD/Index Name]
N-Cyclohexyl-2-{[1-(4-fluorbenzyl)-1H-benzimidazol-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2-[1-(4-fluoro-benzyl)-1H-benzoimidazol-2-ylsulfanyl]-acetamide

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

ASN 06397122 [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: 1.652
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1839.29
ACD/KOC (pH 5.5): 7505.46
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1884.81
ACD/KOC (pH 7.4): 7691.23
Polar Surface Area: 72 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 307.4±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.05519
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.463E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0415
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8596  (months      )
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1559
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0372
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 17.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  1.72E+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 = 233.9724 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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    :  2.007E+005
      Log Koc:  5.303 

 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 = 3.591 (BCF = 3903)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.979E+010  hours   (3.741E+009 days)
    Half-Life from Model Lake : 9.796E+011  hours   (4.082E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00192         1.1          1000       
   Water     3.91            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  38.2            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement