ChemSpider 2D Image | Methyl ({5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate | C13H11N3O5S2

Methyl ({5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID6737080

More details:






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

({5-[(1,3-Benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({5-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
476465-54-0 [RN]
methyl 2-((5-(benzo[d][1,3]dioxole-5-carboxamido)-1,3,4-thiadiazol-2-yl)thio)acetate
methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

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

ZINC07345328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.43
ACD/KOC (pH 5.5): 312.03
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.12
ACD/KOC (pH 7.4): 292.96
Polar Surface Area: 153 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 83.5±5.0 dyne/cm
Molar Volume: 222.0±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-012  (Modified Grain method)
    Subcooled liquid VP: 9.25E-010 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):  483.2
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.28e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.272E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -16.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2689
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2223
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4686
 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):  1.23E-007 Pa (9.25E-010 mm Hg)
  Log Koa (Koawin est  ): 16.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.3 
       Octanol/air (Koa) model:  4.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.7228 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+015  hours   (6.123E+013 days)
    Half-Life from Model Lake : 1.603E+016  hours   (6.679E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.6e-008        1.09         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

Click to predict properties on the Chemicalize site






Advertisement