ChemSpider 2D Image | 2-(1H-Benzimidazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide | C18H16F3N3O2S

2-(1H-Benzimidazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide

  • Molecular FormulaC18H16F3N3O2S
  • Average mass395.399 Da
  • Monoisotopic mass395.091522 Da
  • ChemSpider ID3597912

More details:

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

2-(1H-Benzimidazol-2-ylsulfanyl)-N-[4-(trifluormethoxy)phenyl]butanamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]butanamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-ylsulfanyl)-N-[4-(trifluorométhoxy)phényl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-(1H-benzimidazol-2-ylthio)-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-(1H-Benzoimidazol-2-ylsulfanyl)-N-(4-trifluoromethoxy-phenyl)-butyramide
2-benzimidazol-2-ylthio-N-[4-(trifluoromethoxy)phenyl]butanamide

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

A2329/0098289 [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: 1.620
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1318.16
ACD/KOC (pH 5.5): 5804.47
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1439.16
ACD/KOC (pH 7.4): 6337.29
Polar Surface Area: 92 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 278.4±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.47E-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):  0.386
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7001  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0253
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5366
 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):  8.63E-009 Pa (6.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  348 
       Octanol/air (Koa) model:  3.25E+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 = 229.0183 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  1.789E+004
      Log Koc:  4.253 

 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 = 2.842 (BCF = 694.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.584E+012  hours   (6.6E+010 days)
    Half-Life from Model Lake : 1.728E+013  hours   (7.2E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       2.81e-005       1.12         1000       
   Water     3.47            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.72            3.89e+004    0          
     Persistence Time: 8.69e+003 hr

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