ChemSpider 2D Image | 2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide | C19H19N3O3S

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

  • Molecular FormulaC19H19N3O3S
  • Average mass369.438 Da
  • Monoisotopic mass369.114716 Da
  • ChemSpider ID577172

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-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide [ACD/IUPAC Name]
2-{[5-(Phénoxyméthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio]-N-(1-phenylethyl)- [ACD/Index Name]
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio]-N-(1-phenylethyl)acetamide
591764-40-8 [RN]
N-(phenylethyl)-2-[5-(phenoxymethyl)(1,3,4-oxadiazol-2-ylthio)]acetamide

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

MLS000037220 [DBID]
SMR000034607 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 100.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.11
    ACD/KOC (pH 5.5): 699.11
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.11
    ACD/KOC (pH 7.4): 699.11
    Polar Surface Area: 103 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 62.7±5.0 dyne/cm
    Molar Volume: 284.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  44.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -15.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1699
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0015
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0995
 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):  8.24E-008 Pa (6.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.4 
       Octanol/air (Koa) model:  9.91E+004 
   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 =  54.9126 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 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    :  6.832E+004
      Log Koc:  4.835 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.925E+013  hours   (3.302E+012 days)
    Half-Life from Model Lake : 8.645E+014  hours   (3.602E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       2.83e-007       4.68         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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