ChemSpider 2D Image | 2-phenyl-4-(3-phenylprop-2-enylidene)-4,5-dihydro-1,3-oxazol-5-one | C18H13NO2

2-phenyl-4-(3-phenylprop-2-enylidene)-4,5-dihydro-1,3-oxazol-5-one

  • Molecular FormulaC18H13NO2
  • Average mass275.301 Da
  • Monoisotopic mass275.094635 Da
  • ChemSpider ID601190
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-2-Phenyl-4-[(2E)-3-phenyl-2-propen-1-yliden]-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-2-Phenyl-4-[(2E)-3-phenyl-2-propen-1-ylidene]-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-2-Phényl-4-[(2E)-3-phényl-2-propén-1-ylidène]-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
2-phenyl-4-(3-phenylprop-2-enylidene)-4,5-dihydro-1,3-oxazol-5-one
5(4H)-Oxazolone, 2-phenyl-4-[(2E)-3-phenyl-2-propen-1-ylidene]-, (4E)- [ACD/Index Name]
(4E)-2-phenyl-4-[(2E)-3-phenyl-2-propenylidene]-1,3-oxazol-5(4H)-one
2-Phenyl-(4-cinnamylidene)oxazolin-5-one
2-Phenyl-(E)-(4-(E)-cinnamylidene)oxazolin-5-one
2-Phenyl-(Z)-(4-(E)-cinnamylidene)oxazolin-5-one
2-PHENYL-4-(3-PHENYL-2-PROPENYLIDENE)-1,3-OXAZOL-5(4H)-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00371120 [DBID]
ZINC00059868 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 189.0±24.0 °C
Index of Refraction: 1.593
Molar Refractivity: 83.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.25
ACD/KOC (pH 5.5): 1358.58
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.26
ACD/KOC (pH 7.4): 1358.64
Polar Surface Area: 39 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 245.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  3.965
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -4.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0468
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7750  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2694
 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):  0.000107 Pa (8.06E-007 mm Hg)
  Log Koa (Koawin est  ): 9.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.000277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.502 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0289 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.789 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.387E+004
      Log Koc:  4.805 

 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 = 2.576 (BCF = 376.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2525  hours   (105.2 days)
    Half-Life from Model Lake : 2.768E+004  hours   (1154 days)

 Removal In Wastewater Treatment:
    Total removal:              42.59  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           1.88         1000       
   Water     22.6            360          1000       
   Soil      72.3            720          1000       
   Sediment  4.96            3.24e+003    0          
     Persistence Time: 499 hr




                    

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