ChemSpider 2D Image | Methyl [(1-{[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino}-1-oxo-2-propanyl)sulfanyl]acetate | C14H14ClN3O3S2

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

  • Molecular FormulaC14H14ClN3O3S2
  • Average mass371.862 Da
  • Monoisotopic mass371.016510 Da
  • ChemSpider ID18375030

More details:

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

[(1-{[5-(4-Chlorophényl)-1,3,4-thiadiazol-2-yl]amino}-1-oxo-2-propanyl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-methyl-2-oxoethyl]thio]-, methyl ester [ACD/Index Name]
Methyl [(1-{[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino}-1-oxo-2-propanyl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl-[(1-{[5-(4-chlorphenyl)-1,3,4-thiadiazol-2-yl]amino}-1-oxo-2-propanyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
394234-23-2 [RN]
methyl 2-((1-((5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl)amino)-1-oxopropan-2-yl)thio)acetate
methyl 2-[(1-{[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl}ethyl)sulfanyl]acetate
methyl 2-[1-[[5-(4-chlorophenyl)-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: 1.634
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 405.60
    ACD/KOC (pH 5.5): 2561.13
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 393.73
    ACD/KOC (pH 7.4): 2486.16
    Polar Surface Area: 135 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 259.5±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  44.66
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -15.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7724
   Biowin2 (Non-Linear Model)     :   0.9230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6429
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 18.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  3.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7444 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  402.8
      Log Koc:  2.605 

 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 = 1.112 (BCF = 12.93)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+014  hours   (1.372E+013 days)
    Half-Life from Model Lake : 3.591E+015  hours   (1.496E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       6.97e-008       14.5         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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