ChemSpider 2D Image | 2-{[4-(4-Hydroxybenzyl)-5-methyl-1H-imidazol-2-yl]sulfanyl}-N-[4-(trifluoromethoxy)phenyl]acetamide | C20H18F3N3O3S

2-{[4-(4-Hydroxybenzyl)-5-methyl-1H-imidazol-2-yl]sulfanyl}-N-[4-(trifluoromethoxy)phenyl]acetamide

  • Molecular FormulaC20H18F3N3O3S
  • Average mass437.435 Da
  • Monoisotopic mass437.102081 Da
  • ChemSpider ID4461171

More details:

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

2-{[4-(4-Hydroxybenzyl)-5-methyl-1H-imidazol-2-yl]sulfanyl}-N-[4-(trifluormethoxy)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[4-(4-Hydroxybenzyl)-5-methyl-1H-imidazol-2-yl]sulfanyl}-N-[4-(trifluoromethoxy)phenyl]acetamide [ACD/IUPAC Name]
2-{[4-(4-Hydroxybenzyl)-5-méthyl-1H-imidazol-2-yl]sulfanyl}-N-[4-(trifluorométhoxy)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]thio]-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
acetamide, 2-[[5-[(4-hydroxyphenyl)methyl]-4-methyl-1H-imidazol-2-yl]thio]-N-[4-(trifluoromethoxy)phenyl]-
2-({4-[(4-HYDROXYPHENYL)METHYL]-5-METHYL-3H-IMIDAZOL-2-YL}SULFANYL)-N-[4-(TRIFLUOROMETHOXY)PHENYL]ACETAMIDE
2-({5-[(4-HYDROXYPHENYL)METHYL]-4-METHYL-1H-IMIDAZOL-2-YL}SULFANYL)-N-[4-(TRIFLUOROMETHOXY)PHENYL]ACETAMIDE
2-[5-(4-Hydroxy-benzyl)-4-methyl-1H-imidazol-2-ylsulfanyl]-N-(4-trifluoromethoxy-phenyl)-acetamide
2-{[5-(4-hydroxybenzyl)-4-methyl-1H-imidazol-2-yl]sulfanyl}-N-[4-(trifluoromethoxy)phenyl]acetamide
2-{[5-(4-hydroxybenzyl)-4-methyl-1H-imidazol-2-yl]thio}-N-[4-(trifluoromethoxy)phenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3931/0167338 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 292.74
ACD/KOC (pH 5.5): 1426.64
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 975.18
ACD/KOC (pH 7.4): 4752.43
Polar Surface Area: 113 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 299.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-016  (Modified Grain method)
    Subcooled liquid VP: 1.34E-013 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):  0.5031
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -17.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.1335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7041
 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-011 Pa (1.34E-013 mm Hg)
  Log Koa (Koawin est  ): 22.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+005 
       Octanol/air (Koa) model:  9.51E+009 
   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 =  94.5262 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.215E+004
      Log Koc:  4.964 

 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 = 3.024 (BCF = 1058)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.802E+016  hours   (1.168E+015 days)
    Half-Life from Model Lake : 3.057E+017  hours   (1.274E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       8.97e-007       2.72         1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

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