ChemSpider 2D Image | 2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide | C14H12N4O3S2

2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC14H12N4O3S2
  • Average mass348.400 Da
  • Monoisotopic mass348.035095 Da
  • ChemSpider ID1078028

More details:

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

2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-{[5-(Phénoxyméthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio]-N-2-thiazolyl- [ACD/Index Name]
2-((5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl)thio)-N-(thiazol-2-yl)acetamide
2-(5-Phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-N-thiazol-2-yl-acetamide
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
755009-99-5 [RN]

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

MLS000116583 [DBID]
SMR000093550 [DBID]
ZINC01105598 [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: 1.670
    Molar Refractivity: 87.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.84
    ACD/KOC (pH 5.5): 448.89
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 15.75
    ACD/KOC (pH 7.4): 197.22
    Polar Surface Area: 144 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 80.5±5.0 dyne/cm
    Molar Volume: 234.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-012  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  185.8
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.672E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -18.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0518
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0488
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0150
 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):  1.11E-007 Pa (8.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  1.56E+007 
   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 =  45.5805 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2702
      Log Koc:  3.432 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.682 (BCF = 4.807)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+016  hours   (1.921E+015 days)
    Half-Life from Model Lake :  5.03E+017  hours   (2.096E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.19e-010       5.63         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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