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ChemSpider 2D Image | 2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(3,5-dimethylphenyl)acetamide | C27H25N3O3S

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

  • Molecular FormulaC27H25N3O3S
  • Average mass471.571 Da
  • Monoisotopic mass471.161652 Da
  • ChemSpider ID4278198

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-(3,5-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(3,5-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-yl)-1-(4-méthylphényl)-1H-imidazol-2-yl]sulfanyl}-N-(3,5-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]thio]-N-(3,5-dimethylphenyl)- [ACD/Index Name]
2-((4-(benzo[d][1,3]dioxol-5-yl)-1-(p-tolyl)-1H-imidazol-2-yl)thio)-N-(3,5-dimethylphenyl)acetamide
2-{[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]thio}-N-(3,5-dimethylphenyl)acetamide
2-{[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(3,5-dimethylphenyl)acetamide
866350-13-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 135.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16837.32
ACD/KOC (pH 5.5): 36875.56
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16839.25
ACD/KOC (pH 7.4): 36879.77
Polar Surface Area: 91 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 366.6±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-017  (Modified Grain method)
    Subcooled liquid VP: 7.79E-014 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):  0.03144
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079773 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 :   2.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.276E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -16.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2025
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8609  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2834
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4396
 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):  1.04E-011 Pa (7.79E-014 mm Hg)
  Log Koa (Koawin est  ): 22.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+005 
       Octanol/air (Koa) model:  4.67E+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 = 389.2078 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.787 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    :  1.165E+004
      Log Koc:  4.066 

 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 = 3.393 (BCF = 2469)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.834E+015  hours   (2.014E+014 days)
    Half-Life from Model Lake : 5.274E+016  hours   (2.197E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       2.53e-005       0.493        1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

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