ChemSpider 2D Image | (4Z)-4-(2,4-Dichlorobenzylidene)-2-(4-hexylphenyl)-1,3-oxazol-5(4H)-one | C22H21Cl2NO2

(4Z)-4-(2,4-Dichlorobenzylidene)-2-(4-hexylphenyl)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC22H21Cl2NO2
  • Average mass402.314 Da
  • Monoisotopic mass401.094940 Da
  • ChemSpider ID4711299

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-(2,4-Dichlorbenzyliden)-2-(4-hexylphenyl)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-(2,4-Dichlorobenzylidene)-2-(4-hexylphenyl)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-(2,4-Dichlorobenzylidène)-2-(4-hexylphényl)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[(2,4-dichlorophenyl)methylene]-2-(4-hexylphenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-[(2,4-DICHLOROPHENYL)METHYLIDENE]-2-(4-HEXYLPHENYL)-1,3-OXAZOL-5-ONE

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

ZINC04696565 [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: 509.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 110.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 7.57
ACD/BCF (pH 5.5): 333067.28
ACD/KOC (pH 5.5): 312321.38
ACD/LogD (pH 7.4): 7.57
ACD/BCF (pH 7.4): 333067.66
ACD/KOC (pH 7.4): 312321.72
Polar Surface Area: 39 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 327.3±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) =  7.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-011  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  0.0006735
       log Kow used: 7.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1296e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.692E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.78  (KowWin est)
  Log Kaw used:  -4.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5284
   Biowin2 (Non-Linear Model)     :   0.4415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0774
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9533
 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):  1.04E-006 Pa (7.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  0.475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6727 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.052 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.821E+006
      Log Koc:  6.260 

 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 = 3.743 (BCF = 5529)
       log Kow used: 7.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1543  hours   (64.3 days)
    Half-Life from Model Lake :   1.7E+004  hours   (708.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0576          5.01         1000       
   Water     1.88            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement