ChemSpider 2D Image | N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide | C22H18N4O3S2

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide

  • Molecular FormulaC22H18N4O3S2
  • Average mass450.533 Da
  • Monoisotopic mass450.082031 Da
  • ChemSpider ID1048870

More details:

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

Acetamide, N-1,3-benzodioxol-5-yl-2-[[4-(4-methylphenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide
N-(1,3-Benzodioxol-5-yl)-2-{[4-(4-methylphenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-(4-methylphenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{[4-(4-méthylphényl)-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2H-1,3-benzodioxol-5-yl)-2-{[4-(4-methylphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(4-methylphenyl)-5-(2-thienyl)(1,2,4-triazol-3-ylthio)]acetamide
N-1,3-benzodioxol-5-yl-2-{[4-(4-methylphenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide

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

MLS000050947 [DBID]
SMR000078675 [DBID]
ZINC01058038 [DBID]

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: 1.736
Molar Refractivity: 123.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1342.80
ACD/KOC (pH 5.5): 6034.25
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1342.80
ACD/KOC (pH 7.4): 6034.25
Polar Surface Area: 132 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 307.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-016  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  8.208
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.226E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -17.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1032
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3119
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6007
 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):  1.12E-010 Pa (8.43E-013 mm Hg)
  Log Koa (Koawin est  ): 20.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  5.25E+007 
   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 = 250.7738 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  1.019E+005
      Log Koc:  5.008 

 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 = 1.334 (BCF = 21.56)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.49E+016  hours   (1.038E+015 days)
    Half-Life from Model Lake : 2.717E+017  hours   (1.132E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       6.31e-007       0.858        1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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