ChemSpider 2D Image | MFCD00194489 | C16H11NO2

MFCD00194489

  • Molecular FormulaC16H11NO2
  • Average mass249.264 Da
  • Monoisotopic mass249.078979 Da
  • ChemSpider ID788196
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-Benzyliden-3-phenyl-1,2-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-Benzylidene-3-phenyl-1,2-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-Benzylidène-3-phényl-1,2-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
1088-32-0 [RN]
4-benzylidene-3-phenyl-5(4H)-isoxazolone
5(4H)-Isoxazolone, 3-phenyl-4-(phenylmethylene)-, (4Z)- [ACD/Index Name]
5(4H)-Isoxazolone, 3-phenyl-4-(phenylmethylene)-, (Z)-
MFCD00194489
(4Z)-4-benzylidene-3-phenyl-1,2-oxazol-5-one
(Z)-4-Benzylidene-3-phenylisoxazol-5(4H)-one
More...

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

ZINC00479979 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 175.6±23.2 °C
Index of Refraction: 1.610
Molar Refractivity: 73.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.78
ACD/KOC (pH 5.5): 1531.87
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.78
ACD/KOC (pH 7.4): 1531.87
Polar Surface Area: 39 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 213.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.67E-006 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):  15.81
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8851
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0589
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2446
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 8.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.00874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5439 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.512 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): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.463E+004
      Log Koc:  4.391 

 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 = 2.166 (BCF = 146.7)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3234  hours   (134.7 days)
    Half-Life from Model Lake : 3.541E+004  hours   (1475 days)

 Removal In Wastewater Treatment:
    Total removal:              19.09  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.169           4.57         1000       
   Water     16.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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