ChemSpider 2D Image | (4Z)-4-(2-Naphthylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one | C20H13NO2

(4Z)-4-(2-Naphthylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID4534014
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-(2-Naphthylmethylen)-2-phenyl-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(2-Naphthylmethylene)-2-phenyl-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(2-Naphtylméthylène)-2-phényl-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-(2-naphthalenylmethylene)-2-phenyl-, (4Z)- [ACD/Index Name]
4-Naphthalen-2-ylmethylene-2-phenyl-4H-oxazol-5-one
5(4H)-Oxazolone, 4-(2-naphthalenylmethylene)-2-phenyl- [ACD/Index Name]
MFCD00399444

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

AIDS131703 [DBID]
AIDS-131703 [DBID]
BAS 00487571 [DBID]
NSC624453 [DBID]
ZINC04714037 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 213.4±24.0 °C
Index of Refraction: 1.641
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1699.94
ACD/KOC (pH 5.5): 7144.00
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1699.97
ACD/KOC (pH 7.4): 7144.09
Polar Surface Area: 39 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 249.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  1.29
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9073
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2702
   Biowin6 (MITI Non-Linear Model):   0.0998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0074
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 10.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.0092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8521 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.995 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.085E+005
      Log Koc:  5.319 

 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 = 2.891 (BCF = 777.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.399E+004  hours   (1416 days)
    Half-Life from Model Lake :  3.71E+005  hours   (1.546E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.116           4.11         1000       
   Water     13.2            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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