ChemSpider 2D Image | Diethyl 3-methyl-5-[({[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-2,4-thiophenedicarboxylate | C20H20N4O6S2

Diethyl 3-methyl-5-[({[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-2,4-thiophenedicarboxylate

  • Molecular FormulaC20H20N4O6S2
  • Average mass476.526 Da
  • Monoisotopic mass476.082428 Da
  • ChemSpider ID1406757

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

2,4-Diethyl 3-methyl-5-[[2-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]-2,4-thiophenedicarboxylate
2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[2-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]-, diethyl ester [ACD/Index Name]
3-Méthyl-5-[(2-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acétyl)amino]-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
678551-70-7 [RN]
Diethyl 3-methyl-5-[({[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl-3-methyl-5-[({[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Methyl-5-[2-(5-pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetylamino]-thiophene-2,4-dicarboxylic acid diethyl ester
AC1LX7T0
AGN-PC-0K96VW
AKOS001061736
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42276767 [DBID]
ZINC02140631 [DBID]

    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: 1.630
    Molar Refractivity: 117.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 573.59
    ACD/KOC (pH 5.5): 3282.51
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 573.54
    ACD/KOC (pH 7.4): 3282.23
    Polar Surface Area: 187 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 74.3±5.0 dyne/cm
    Molar Volume: 329.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-015  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  26.53
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2040.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.451E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -20.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9793
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0833  (months      )
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4183
 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):  1.73E-010 Pa (1.3E-012 mm Hg)
  Log Koa (Koawin est  ): 22.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+004 
       Octanol/air (Koa) model:  1.38E+010 
   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 =  19.0012 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4587
      Log Koc:  3.662 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.726 (BCF = 5.318)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.15E+019  hours   (1.729E+018 days)
    Half-Life from Model Lake : 4.527E+020  hours   (1.886E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.5e-010        13.5         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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