ChemSpider 2D Image | Methyl ({1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxo-2-propanyl}sulfanyl)acetate | C9H13N3O3S2

Methyl ({1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxo-2-propanyl}sulfanyl)acetate

  • Molecular FormulaC9H13N3O3S2
  • Average mass275.348 Da
  • Monoisotopic mass275.039825 Da
  • ChemSpider ID3425896

More details:

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

({1-[(5-Méthyl-1,3,4-thiadiazol-2-yl)amino]-1-oxo-2-propanyl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thio]-, methyl ester [ACD/Index Name]
Methyl ({1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxo-2-propanyl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxo-2-propanyl}sulfanyl)acetat [German] [ACD/IUPAC Name]
394233-47-7 [RN]
methyl 2-((1-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-1-oxopropan-2-yl)thio)acetate
methyl 2-({1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}sulfanyl)acetate
methyl 2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.603
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.03
    ACD/KOC (pH 5.5): 125.85
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.92
    ACD/KOC (pH 7.4): 123.67
    Polar Surface Area: 135 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 198.6±3.0 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-007 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):  6480
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73669 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.728E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -14.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0555
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.1954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2307
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8914 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.66
      Log Koc:  1.028 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+013  hours   (6.087E+011 days)
    Half-Life from Model Lake : 1.594E+014  hours   (6.641E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.51e-009       15.2         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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