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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-{[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetamide | C26H21N3O5S

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

  • Molecular FormulaC26H21N3O5S
  • Average mass487.527 Da
  • Monoisotopic mass487.120178 Da
  • ChemSpider ID3364623

More details:

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

Acetamide, N-1,3-benzodioxol-5-yl-2-[[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]thio]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-(1,3-benzodioxol-5-yl)-1-(4-méthylphényl)-1H-imidazol-2-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
866340-98-9 [RN]
N-(2H-1,3-benzodioxol-5-yl)-2-{[4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetamide
N-(benzo[d][1,3]dioxol-5-yl)-2-((4-(benzo[d][1,3]dioxol-5-yl)-1-(p-tolyl)-1H-imidazol-2-yl)thio)acetamide
N-1,3-benzodioxol-5-yl-2-{[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-imidazol-2-yl]thio}acetamide

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: 1.707
Molar Refractivity: 131.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2704.37
ACD/KOC (pH 5.5): 9959.82
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2704.68
ACD/KOC (pH 7.4): 9960.96
Polar Surface Area: 109 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 336.7±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-017  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  9.016
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.93 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 :   3.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.040E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -18.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6092
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9580  (months      )
   Biowin4 (Primary Survey Model) :   3.2423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3972
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2649
 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):  3.24E-012 Pa (2.43E-014 mm Hg)
  Log Koa (Koawin est  ): 21.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+005 
       Octanol/air (Koa) model:  3.64E+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 = 528.6800 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.567 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.280001 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.427 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    :  215.9
      Log Koc:  2.334 

 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 = 1.085 (BCF = 12.16)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+017  hours   (1.561E+016 days)
    Half-Life from Model Lake : 4.088E+018  hours   (1.703E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.03e-006       0.362        1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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