ChemSpider 2D Image | 2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(2,5-difluorophenyl)acetamide | C25H19F2N3O3S

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

  • Molecular FormulaC25H19F2N3O3S
  • Average mass479.499 Da
  • Monoisotopic mass479.111511 Da
  • ChemSpider ID4278199

More details:

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

2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(2,5-difluorophenyl)acetamide [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-méthylphényl)-1H-imidazol-2-yl]sulfanyl}-N-(2,5-difluorophényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(2,5-difluorphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]thio]-N-(2,5-difluorophenyl)- [ACD/Index Name]
2-((4-(benzo[d][1,3]dioxol-5-yl)-1-(p-tolyl)-1H-imidazol-2-yl)thio)-N-(2,5-difluorophenyl)acetamide
2-{[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]thio}-N-(2,5-difluorophenyl)acetamide
2-{[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(2,5-difluorophenyl)acetamide
866350-14-3 [RN]

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: 1.659
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3788.30
ACD/KOC (pH 5.5): 12677.54
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3788.17
ACD/KOC (pH 7.4): 12677.08
Polar Surface Area: 91 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 342.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-016  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  0.3316
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68762 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 :   2.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.668E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -16.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5306
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1792  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3551
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6961
 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):  6.04E-011 Pa (4.53E-013 mm Hg)
  Log Koa (Koawin est  ): 20.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E+004 
       Octanol/air (Koa) model:  2.34E+008 
   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 = 309.5642 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.877 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 = 2.425 (BCF = 265.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.346E+015  hours   (1.811E+014 days)
    Half-Life from Model Lake : 4.741E+016  hours   (1.975E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       2.17e-006       0.582        1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

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