ChemSpider 2D Image | (4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3-fluorophenyl)-1,3-oxazol-5(4H)-one | C19H16FNO4

(4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3-fluorophenyl)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID620700
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(4-Ethoxy-3-methoxybenzyliden)-2-(3-fluorphenyl)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(4-Ethoxy-3-methoxybenzylidene)-2-(3-fluorophenyl)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(4-Éthoxy-3-méthoxybenzylidène)-2-(3-fluorophényl)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[(4-ethoxy-3-methoxyphenyl)methylene]-2-(3-fluorophenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
361990-38-7 [RN]
4-(4-Ethoxy-3-methoxy-benzylidene)-2-(3-fluoro-phenyl)-4H-oxazol-5-one
4-[(4-ethoxy-3-methoxyphenyl)methylene]-2-(3-fluorophenyl)-1,3-oxazolin-5-one
AC1LEG4J
AKOS001486742
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00103551 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 239.0±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.86
ACD/KOC (pH 5.5): 1727.06
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.87
ACD/KOC (pH 7.4): 1727.08
Polar Surface Area: 57 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 275.5±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  3.791
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2131
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0619  (months      )
   Biowin4 (Primary Survey Model) :   3.7519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5622
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4893
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 10.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1210 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+004
      Log Koc:  4.463 

 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 = 2.244 (BCF = 175.5)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.556E+005  hours   (2.732E+004 days)
    Half-Life from Model Lake : 7.152E+006  hours   (2.98E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0376          3.79         1000       
   Water     10.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

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