ChemSpider 2D Image | MFCD04008992 | C18H18N4O3S2

MFCD04008992

  • Molecular FormulaC18H18N4O3S2
  • Average mass402.491 Da
  • Monoisotopic mass402.082031 Da
  • ChemSpider ID1553055

More details:

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

618411-84-0 [RN]
Acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD04008992
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[4-éthyl-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2-((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537963 [DBID]
SMR000144205 [DBID]
ZINC02522407 [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: 1.722
    Molar Refractivity: 107.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.61
    ACD/KOC (pH 5.5): 1260.39
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.61
    ACD/KOC (pH 7.4): 1260.43
    Polar Surface Area: 132 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 271.5±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.92E-011 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):  205.5
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20206 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 :   9.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0714
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2382  (months      )
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1738
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0208
 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):  6.56E-009 Pa (4.92E-011 mm Hg)
  Log Koa (Koawin est  ): 15.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  457 
       Octanol/air (Koa) model:  1.48E+003 
   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 = 259.4144 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.687 Min
   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    :  9617
      Log Koc:  3.983 

 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 = 0.344 (BCF = 2.208)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+013  hours   (5.246E+011 days)
    Half-Life from Model Lake : 1.373E+014  hours   (5.723E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.92e-005       0.834        1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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