ChemSpider 2D Image | 6-{[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl benzoate | C17H13N3O5S2

6-{[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl benzoate

  • Molecular FormulaC17H13N3O5S2
  • Average mass403.432 Da
  • Monoisotopic mass403.029663 Da
  • ChemSpider ID5587768

More details:

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

6-{[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl benzoate [ACD/IUPAC Name]
6-{[(5-Acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl-benzoat [German] [ACD/IUPAC Name]
Acetamide, N-[5-[[[5-(benzoyloxy)-4-oxo-4H-pyran-2-yl]methyl]thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
Benzoate de 6-{[(5-acétamido-1,3,4-thiadiazol-2-yl)sulfanyl]méthyl}-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
6-(((5-acetamido-1,3,4-thiadiazol-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl benzoate
877650-51-6 [RN]

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

ZINC04496108 [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: 1.677
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.30
ACD/KOC (pH 5.5): 437.09
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.27
ACD/KOC (pH 7.4): 436.67
Polar Surface Area: 161 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 264.8±5.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  99.98
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5148.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -17.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7274
   Biowin2 (Non-Linear Model)     :   0.8773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6687
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 19.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  3.18E+006 
   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 =  70.6947 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  14.65
      Log Koc:  1.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.898E-002  L/mol-sec
  Kb Half-Life at pH 8:     163.788  days   
  Kb Half-Life at pH 7:       4.484  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.621 (BCF = 4.176)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+016  hours   (4.954E+014 days)
    Half-Life from Model Lake : 1.297E+017  hours   (5.405E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.57e-007       3.09         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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