ChemSpider 2D Image | Ethyl 2-methyl-2-{4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy}propanoate | C19H19N3O4

Ethyl 2-methyl-2-{4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy}propanoate

  • Molecular FormulaC19H19N3O4
  • Average mass353.372 Da
  • Monoisotopic mass353.137543 Da
  • ChemSpider ID165905

More details:






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

2-Méthyl-2-{4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phénoxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-2-{4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy}propanoate [ACD/IUPAC Name]
Ethyl-2-methyl-2-{4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-2-[4-[5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl]phenoxy]-, ethyl ester [ACD/Index Name]
2-Methyl-2-(4-(5-(3-pyridinyl)-1,2,4-oxadiazol-3-yl)phenoxy)propanoic acid, ethyl ester
3-(4-(1-Ethoxycarbonyl)-1-(methylethoxy)phenyl)-5-(3-pyridyl)-1,2,4-oxadiazole
40915-84-2 [RN]
53521-34-9 [RN]
Ethyl 2-methyl-2-(4-(5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl)phenoxy)propanoate
ETHYL 2-METHYL-2-{4-[5-(PYRIDIN-3-YL)-1,2,4-OXADIAZOL-3-YL]PHENOXY}PROPANOATE

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

AT 308 [DBID]
AT-308 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 276.42
ACD/KOC (pH 5.5): 1946.49
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 276.48
ACD/KOC (pH 7.4): 1946.95
Polar Surface Area: 87 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 292.5±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  14.82
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.957E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5469
   Biowin2 (Non-Linear Model)     :   0.7226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.4718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3503
   Biowin6 (MITI Non-Linear Model):   0.0745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5166
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6189 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.232E+004
      Log Koc:  4.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.645 (BCF = 44.16)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+009  hours   (1.084E+008 days)
    Half-Life from Model Lake : 2.838E+010  hours   (1.183E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       2.42e-005       11.3         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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