ChemSpider 2D Image | 4-[(Z)-(5-Oxo-3-phenyl-1,2-oxazol-4(5H)-ylidene)methyl]phenyl 4-methylbenzoate | C24H17NO4

4-[(Z)-(5-Oxo-3-phenyl-1,2-oxazol-4(5H)-ylidene)methyl]phenyl 4-methylbenzoate

  • Molecular FormulaC24H17NO4
  • Average mass383.396 Da
  • Monoisotopic mass383.115753 Da
  • ChemSpider ID4449581

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(Z)-(5-Oxo-3-phenyl-1,2-oxazol-4(5H)-yliden)methyl]phenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-[(Z)-(5-Oxo-3-phenyl-1,2-oxazol-4(5H)-ylidene)methyl]phenyl 4-methylbenzoate [ACD/IUPAC Name]
4-Méthylbenzoate de 4-[(Z)-(5-oxo-3-phényl-1,2-oxazol-4(5H)-ylidène)méthyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 4-[(Z)-(5-oxo-3-phenyl-4(5H)-isoxazolylidene)methyl]phenyl ester [ACD/Index Name]
(Z)-4-((5-oxo-3-phenylisoxazol-4(5H)-ylidene)methyl)phenyl 4-methylbenzoate
[4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
312275-60-8 [RN]
4-[(5-oxo-3-phenyl-4(5H)-isoxazolylidene)methyl]phenyl 4-methylbenzoate
4-[(5-oxo-3-phenylisoxazol-4-ylidene)methyl]phenyl 4-methylbenzoate
4-Methyl-benzoic acid 4-(5-oxo-3-phenyl-isoxazol-4-ylidenemethyl)-phenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1735/0073704 [DBID]
AG-205/11768151 [DBID]
ZINC04189338 [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: 559.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 228.7±27.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 110.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7477.32
    ACD/KOC (pH 5.5): 20626.16
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7477.32
    ACD/KOC (pH 7.4): 20626.16
    Polar Surface Area: 65 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 316.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-009 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):  0.1106
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.050E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -7.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9220
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0697
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4598
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3776 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.102 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.076E+005
      Log Koc:  5.610 

 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 = 3.398 (BCF = 2499)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+006  hours   (6.352E+004 days)
    Half-Life from Model Lake : 1.663E+007  hours   (6.93E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0878          4.21         1000       
   Water     8.29            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  37.2            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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