ChemSpider 2D Image | (4Z)-2-(1-Naphthyl)-4-(2-naphthylmethylene)-1,3-oxazol-5(4H)-one | C24H15NO2

(4Z)-2-(1-Naphthyl)-4-(2-naphthylmethylene)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC24H15NO2
  • Average mass349.381 Da
  • Monoisotopic mass349.110291 Da
  • ChemSpider ID17945732

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(1-Naphthyl)-4-(2-naphthylmethylen)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-2-(1-Naphthyl)-4-(2-naphthylmethylene)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-2-(1-Naphtyl)-4-(2-naphtylméthylène)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 2-(1-naphthalenyl)-4-(2-naphthalenylmethylene)-, (4Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 558.2±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 242.0±25.4 °C
Index of Refraction: 1.665
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20565.78
ACD/KOC (pH 5.5): 42553.09
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20566.48
ACD/KOC (pH 7.4): 42554.53
Polar Surface Area: 39 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 284.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.005
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -6.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7554
   Biowin2 (Non-Linear Model)     :   0.8935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1377
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4016
 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):  1.33E-007 Pa (1E-009 mm Hg)
  Log Koa (Koawin est  ): 12.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.5 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1440 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 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    :  2.363E+006
      Log Koc:  6.374 

 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 = 3.796 (BCF = 6255)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+005  hours   (1.567E+004 days)
    Half-Life from Model Lake : 4.103E+006  hours   (1.71E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.0434          2.43         1000       
   Water     4.77            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  55.3            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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