ChemSpider 2D Image | 3,5-di(4-chlorobenzylidene)tetrahydro-2H-pyran-4-one | C19H14Cl2O2

3,5-di(4-chlorobenzylidene)tetrahydro-2H-pyran-4-one

  • Molecular FormulaC19H14Cl2O2
  • Average mass345.219 Da
  • Monoisotopic mass344.037079 Da
  • ChemSpider ID2022438

More details:

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

3,5-Bis(4-chlorbenzyliden)tetrahydro-4H-pyran-4-on [German] [ACD/IUPAC Name]
3,5-Bis(4-chlorobenzylidene)tetrahydro-4H-pyran-4-one [ACD/IUPAC Name]
3,5-Bis(4-chlorobenzylidène)tétrahydro-4H-pyran-4-one [French] [ACD/IUPAC Name]
3,5-di(4-chlorobenzylidene)tetrahydro-2H-pyran-4-one
4H-Pyran-4-one, 3,5-bis[(4-chlorophenyl)methylene]tetrahydro- [ACD/Index Name]

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

Maybridge4_004089 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 214.8±29.1 °C
Index of Refraction: 1.681
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8631.31
ACD/KOC (pH 5.5): 22857.78
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8631.31
ACD/KOC (pH 7.4): 22857.78
Polar Surface Area: 26 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 253.5±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  0.3312
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16976 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -8.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1222
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9919  (months      )
   Biowin4 (Primary Survey Model) :   2.9870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7681
 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):  7.2E-005 Pa (5.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  4.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.601 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8039 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 3.178 (BCF = 1506)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.502E+006  hours   (3.126E+005 days)
    Half-Life from Model Lake : 8.184E+007  hours   (3.41E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00151         0.779        1000       
   Water     6.24            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement