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Search term: MF = 'C_{25}H_{20}N_{2}O_{4}'
ChemSpider 2D Image | 2-(4-Ethylphenyl)-2-oxoethyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate | C25H20N2O4

2-(4-Ethylphenyl)-2-oxoethyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

  • Molecular FormulaC25H20N2O4
  • Average mass412.437 Da
  • Monoisotopic mass412.142303 Da
  • ChemSpider ID1022582

More details:

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

2-(4-Ethylphenyl)-2-oxoethyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate [ACD/IUPAC Name]
2-(4-Ethylphenyl)-2-oxoethyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoat [German] [ACD/IUPAC Name]
4-(5-Phényl-1,3,4-oxadiazol-2-yl)benzoate de 2-(4-éthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(5-phenyl-1,3,4-oxadiazol-2-yl)-, 2-(4-ethylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-ethylphenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
4-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-benzoic acid 2-(4-ethyl-phenyl)-2-oxo-ethyl ester
524043-31-0 [RN]
AC1LO4C7
AGN-PC-0K23PA
CHEMBL1503481
More...

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

AJ-292/41945332 [DBID]
MLS000576750 [DBID]
SMR000197219 [DBID]
ZINC00987273 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.7±34.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14658.42
    ACD/KOC (pH 5.5): 33394.36
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14658.42
    ACD/KOC (pH 7.4): 33394.36
    Polar Surface Area: 82 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 335.9±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.696
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9150
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5817
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 15.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  605 
   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 =  15.1212 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.488 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    :  1.411E+005
      Log Koc:  5.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.947E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.489  days   
  Kb Half-Life at pH 7:     134.891  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.675 (BCF = 47.36)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.927E+009  hours   (3.303E+008 days)
    Half-Life from Model Lake : 8.648E+010  hours   (3.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0125          17           1000       
   Water     10.8            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.88            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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