ChemSpider 2D Image | 4-{(E)-[(3-Acetylphenyl)imino]methyl}-2-phenyl-1,3-oxazol-5-yl acetate | C20H16N2O4

4-{(E)-[(3-Acetylphenyl)imino]methyl}-2-phenyl-1,3-oxazol-5-yl acetate

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID801009
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{(E)-[(3-Acetylphenyl)imino]methyl}-2-phenyl-1,3-oxazol-5-yl acetate [ACD/IUPAC Name]
4-{(E)-[(3-Acetylphenyl)imino]methyl}-2-phenyl-1,3-oxazol-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-{(E)-[(3-acétylphényl)imino]méthyl}-2-phényl-1,3-oxazol-5-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[[(1E)-[5-(acetyloxy)-2-phenyl-4-oxazolyl]methylene]amino]phenyl]- [ACD/Index Name]
(E)-4-(((3-acetylphenyl)imino)methyl)-2-phenyloxazol-5-yl acetate
297762-74-4 [RN]
4-[(1E)-2-(3-acetylphenyl)-2-azavinyl]-2-phenyl-1,3-oxazol-5-yl acetate
Acetic acid 4-[(3-acetyl-phenylimino)-methyl]-2-phenyl-oxazol-5-yl ester
C20H16N2O4

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

ZINC00503866 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 97.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.15
ACD/KOC (pH 5.5): 858.98
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.15
ACD/KOC (pH 7.4): 859.05
Polar Surface Area: 82 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 284.2±7.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.94E-008 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):  49.82
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2023
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  1.33E-005 Pa (9.94E-008 mm Hg)
  Log Koa (Koawin est  ): 13.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  8.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5214 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.327E+004
      Log Koc:  4.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.358 (BCF = 2.278)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.059E+009  hours   (2.108E+008 days)
    Half-Life from Model Lake : 5.519E+010  hours   (2.3E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.33e-005       15.5         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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