ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide | C20H16N4O3S2

N-(1,3-Benzodioxol-5-ylmethyl)-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC20H16N4O3S2
  • Average mass424.496 Da
  • Monoisotopic mass424.066376 Da
  • ChemSpider ID925265

More details:

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

Acetamide, N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenylthiazolo[2,3-c]-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-[(5-phényl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
692261-37-3 [RN]
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]acetamide
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl}sulfanyl)acetamide

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

BAS 06591170 [DBID]
MLS000088052 [DBID]
SMR000072263 [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: 1.767
Molar Refractivity: 114.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 321.19
ACD/KOC (pH 5.5): 2167.42
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 321.19
ACD/KOC (pH 7.4): 2167.44
Polar Surface Area: 131 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 276.0±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-015  (Modified Grain method)
    Subcooled liquid VP: 4.47E-012 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):  15.09
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -17.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1890
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2116  (months      )
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2347
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8893
 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):  5.96E-010 Pa (4.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+003 
       Octanol/air (Koa) model:  3.54E+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 = 307.4736 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.046 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  3.413E+004
      Log Koc:  4.533 

 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 = 1.243 (BCF = 17.49)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+016  hours   (8.959E+014 days)
    Half-Life from Model Lake : 2.346E+017  hours   (9.774E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.28e-007       0.646        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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