ChemSpider 2D Image | 2-(2,5-Dichlorophenyl)-4-{3-ethoxy-4-[(2-methylbenzyl)oxy]benzylidene}-1,3-oxazol-5(4H)-one | C26H21Cl2NO4

2-(2,5-Dichlorophenyl)-4-{3-ethoxy-4-[(2-methylbenzyl)oxy]benzylidene}-1,3-oxazol-5(4H)-one

  • Molecular FormulaC26H21Cl2NO4
  • Average mass482.355 Da
  • Monoisotopic mass481.084778 Da
  • ChemSpider ID3266625

More details:

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

2-(2,5-Dichlorophenyl)-4-{3-ethoxy-4-[(2-methylbenzyl)oxy]benzylidene}-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
2-(2,5-Dichlorophényl)-4-{3-éthoxy-4-[(2-méthylbenzyl)oxy]benzylidène}-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
2-(2,5-Dichlorphenyl)-4-{3-ethoxy-4-[(2-methylbenzyl)oxy]benzyliden}-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
5(4H)-Oxazolone, 2-(2,5-dichlorophenyl)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylene]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.8±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47539.89
ACD/KOC (pH 5.5): 77521.20
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47539.89
ACD/KOC (pH 7.4): 77521.20
Polar Surface Area: 57 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 375.0±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-011 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):  0.0007026
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6622e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -8.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6457
   Biowin2 (Non-Linear Model)     :   0.7827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6691  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9011
 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):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 15.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8277 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.19E+006
      Log Koc:  6.504 

 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 = 4.581 (BCF = 3.806e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+007  hours   (7.731E+005 days)
    Half-Life from Model Lake : 2.024E+008  hours   (8.434E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0125          3.45         1000       
   Water     0.787           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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