ChemSpider 2D Image | 3-(2,4-Dichlorobenzylidene)-5-(4-isopropylphenyl)-2(3H)-furanone | C20H16Cl2O2

3-(2,4-Dichlorobenzylidene)-5-(4-isopropylphenyl)-2(3H)-furanone

  • Molecular FormulaC20H16Cl2O2
  • Average mass359.246 Da
  • Monoisotopic mass358.052734 Da
  • ChemSpider ID2363237

More details:

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

2(3H)-Furanone, 3-[(2,4-dichlorophenyl)methylene]-5-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3-(2,4-Dichlorbenzyliden)-5-(4-isopropylphenyl)-2(3H)-furanon [German] [ACD/IUPAC Name]
3-(2,4-Dichlorobenzylidene)-5-(4-isopropylphenyl)-2(3H)-furanone [ACD/IUPAC Name]
3-(2,4-Dichlorobenzylidène)-5-(4-isopropylphényl)-2(3H)-furanone [French] [ACD/IUPAC 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: 537.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 204.6±29.1 °C
Index of Refraction: 1.643
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17787.38
ACD/KOC (pH 5.5): 38354.56
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17787.38
ACD/KOC (pH 7.4): 38354.56
Polar Surface Area: 26 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 273.5±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.03872
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.772E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -4.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4405
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0574  (months      )
   Biowin4 (Primary Survey Model) :   3.1592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0604
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8522
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 10.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.00977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5308 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 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): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.483E+005
      Log Koc:  5.395 

 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 = 3.942 (BCF = 8744)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1686  hours   (70.24 days)
    Half-Life from Model Lake : 1.855E+004  hours   (772.9 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00271         0.216        1000       
   Water     2.93            1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  60.3            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

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