ChemSpider 2D Image | 2-Phenyl-4-(4-phenylbenzylidene)-5(4H)-oxazolone | C22H15NO2

2-Phenyl-4-(4-phenylbenzylidene)-5(4H)-oxazolone

  • Molecular FormulaC22H15NO2
  • Average mass325.360 Da
  • Monoisotopic mass325.110291 Da
  • ChemSpider ID601251

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-([1,1'-Biphenyl]-4-ylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one
(4E)-4-(4-Biphenylylmethylen)-2-phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-4-(4-Biphenylylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-4-(4-Biphénylylméthylène)-2-phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
(4E)-4-(Biphenyl-4-ylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one
2-Phenyl-4-(4-phenylbenzylidene)-5(4H)-oxazolone
5(4H)-Oxazolone, 4-([1,1'-biphenyl]-4-ylmethylene)-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-(biphenyl-4-ylmethylidene)-2-phenyl-1,3-oxazol-5(4H)-one
2-PHENYL-4-(4-PHENYLBENZYLIDENE)-2-OXAZOLIN-5-ONE
2-phenyl-4-[(4-phenylphenyl)methylene]-1,3-oxazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0744/0034760 [DBID]
ZINC00059998 [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: 496.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 211.6±25.9 °C
Index of Refraction: 1.622
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6498.60
ACD/KOC (pH 5.5): 18655.21
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6499.00
ACD/KOC (pH 7.4): 18656.36
Polar Surface Area: 39 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 281.1±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.2852
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0230
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2091
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0348
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 11.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  0.0456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1167 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.408 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.092E+005
      Log Koc:  5.851 

 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 = 3.344 (BCF = 2205)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.513E+004  hours   (1881 days)
    Half-Life from Model Lake : 4.925E+005  hours   (2.052E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.109           5.27         1000       
   Water     8.81            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  34.2            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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