ChemSpider 2D Image | 2-{[4-(1,3-Benzodioxol-5-yl)-1-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide | C24H16ClF2N3O3S

2-{[4-(1,3-Benzodioxol-5-yl)-1-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC24H16ClF2N3O3S
  • Average mass499.917 Da
  • Monoisotopic mass499.056885 Da
  • ChemSpider ID2591479

More details:

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

2-{[4-(1,3-Benzodioxol-5-yl)-1-(3-chlor-4-fluorphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-yl)-1-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-yl)-1-(3-chloro-4-fluorophényl)-1H-imidazol-2-yl]sulfanyl}-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]thio]-N-(4-fluorophenyl)- [ACD/Index Name]
2-{[4-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]thio}-N-(4-fluorophenyl)acetamide

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: 1.675
Molar Refractivity: 126.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9253.38
ACD/KOC (pH 5.5): 24024.89
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9253.65
ACD/KOC (pH 7.4): 24025.61
Polar Surface Area: 91 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 336.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-016  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.06698
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -17.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7774
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7266
 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):  3.91E-011 Pa (2.93E-013 mm Hg)
  Log Koa (Koawin est  ): 21.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+004 
       Octanol/air (Koa) model:  1.59E+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 = 305.0214 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.248 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  1.189E+004
      Log Koc:  4.075 

 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 = 2.933 (BCF = 857.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.611E+015  hours   (2.755E+014 days)
    Half-Life from Model Lake : 7.213E+016  hours   (3.005E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       2.11e-006       0.588        1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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