ChemSpider 2D Image | (3E)-3-(2,4-Dichlorobenzylidene)-5-(2,4-dimethylphenyl)-2(3H)-furanone | C19H14Cl2O2

(3E)-3-(2,4-Dichlorobenzylidene)-5-(2,4-dimethylphenyl)-2(3H)-furanone

  • Molecular FormulaC19H14Cl2O2
  • Average mass345.219 Da
  • Monoisotopic mass344.037079 Da
  • ChemSpider ID5011489

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(2,4-Dichlorbenzyliden)-5-(2,4-dimethylphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-3-(2,4-Dichlorobenzylidene)-5-(2,4-dimethylphenyl)-2(3H)-furanone [ACD/IUPAC Name]
(3E)-3-(2,4-Dichlorobenzylidène)-5-(2,4-diméthylphényl)-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-[(2,4-dichlorophenyl)methylene]-5-(2,4-dimethylphenyl)-, (3E)- [ACD/Index Name]
(3E)-3-(2,4-dichlorobenzylidene)-5-(2,4-dimethylphenyl)furan-2(3H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 215.8±29.1 °C
Index of Refraction: 1.658
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14466.22
ACD/KOC (pH 5.5): 33080.33
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14466.22
ACD/KOC (pH 7.4): 33080.33
Polar Surface Area: 26 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 256.0±3.0 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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-007 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):  0.09581
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -4.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5019
   Biowin2 (Non-Linear Model)     :   0.3338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2598
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 10.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.00681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6725 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+005
      Log Koc:  5.129 

 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 = 3.663 (BCF = 4607)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2636  hours   (109.8 days)
    Half-Life from Model Lake : 2.891E+004  hours   (1205 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0032          0.215        1000       
   Water     4.44            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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