1,5-BIS(P-HEXYLOXYPHENYL)-1,4-PENTADIEN-3-ONE

Molecular FormulaC₂₉H₃₈O₃
Average mass434.610 Da
Monoisotopic mass434.282104 Da
ChemSpider ID4516317

- Double-bond stereo

More details:

Names and Synonyms

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

(1E,4E)-1,5-Bis[4-(hexyloxy)phenyl]-1,4-pentadien-3-on [German] [ACD/IUPAC Name]

(1E,4E)-1,5-Bis[4-(hexyloxy)phenyl]-1,4-pentadien-3-one [ACD/IUPAC Name]

(1E,4E)-1,5-Bis[4-(hexyloxy)phényl]-1,4-pentadién-3-one [French] [ACD/IUPAC Name]

(1E,4E)-1,5-Bis[4-(hexyloxy)phenyl]penta-1,4-dien-3-one

1,4-Pentadien-3-one, 1,5-bis[4-(hexyloxy)phenyl]-, (1E,4E)- [ACD/Index Name]

1,5-BIS(P-HEXYLOXYPHENYL)-1,4-PENTADIEN-3-ONE

1,5-Bis[p-hexyloxyphenyl]-1,4-pentadien-3-one

209683-39-6 [RN]

(1E,4E)-1,5-bis(4-hexoxyphenyl)penta-1,4-dien-3-one

1,5-Bis(4-(hexyloxy)phenyl)penta-1,4-dien-3-one

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  3388 (estimated with error: 89) NIST Spectra mainlib_212825

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

Density:	1.0±0.1 g/cm³
Boiling Point:	592.7±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	88.4±3.0 kJ/mol
Flash Point:	305.2±15.1 °C
Index of Refraction:	1.558
Molar Refractivity:	137.3±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	16
#Rule of 5 Violations:	1

ACD/LogP:	10.08
ACD/LogD (pH 5.5):	8.81
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	1474918.13
ACD/LogD (pH 7.4):	8.81
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	1474918.13
Polar Surface Area:	36 Å²
Polarizability:	54.4±0.5 10^-24cm³
Surface Tension:	39.0±3.0 dyne/cm
Molar Volume:	426.0±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) =  9.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-011  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  3.189e-005
       log Kow used: 9.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1906e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.09  (KowWin est)
  Log Kaw used:  -7.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0281
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5128
   Biowin6 (MITI Non-Linear Model):   0.2435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7920
 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):  1.02E-006 Pa (7.66E-009 mm Hg)
  Log Koa (Koawin est  ): 16.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94 
       Octanol/air (Koa) model:  4.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.5760 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.761E+006
      Log Koc:  6.441 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.443E+005  hours   (3.101E+004 days)
    Half-Life from Model Lake : 8.119E+006  hours   (3.383E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0261          1.98         1000       
   Water     1.87            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1,5-BIS(P-HEXYLOXYPHENYL)-1,4-PENTADIEN-3-ONE

More details:

Retention Index (Kovats):

Search ChemSpider:

Search Google: