ChemSpider 2D Image | 4-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzoic acid | C16H11ClF3N3O2S

4-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzoic acid

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID1228002

More details:

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

4-(2-{[3-Chlor-5-(trifluormethyl)-2-pyridinyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(2-{[3-chloro-5-(trifluorométhyl)-2-pyridinyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]-4,5-dihydro-1H-imidazol-1-yl]- [ACD/Index Name]
321433-53-8 [RN]
4-(2-((3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL)SULFANYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)BENZENECARBOXYLIC ACID
4-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzenecarboxylic acid
4-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)benzoic acid
MFCD00664193 [MDL number]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 524.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 271.2±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 3.48
    ACD/KOC (pH 5.5): 18.50
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 2.03
    ACD/KOC (pH 7.4): 10.79
    Polar Surface Area: 91 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 257.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-008 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):  0.04904
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -11.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1243
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5278
 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):  6.83E-006 Pa (5.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  6.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3822 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.301E+004
      Log Koc:  4.362 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.353E+010  hours   (1.397E+009 days)
    Half-Life from Model Lake : 3.658E+011  hours   (1.524E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       1.03e-006       4.12         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

    Click to predict properties on the Chemicalize site


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