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ChemSpider 2D Image | (1E,4E)-1,5-Bis(2-methylphenyl)-1,4-pentadien-3-one | C19H18O

(1E,4E)-1,5-Bis(2-methylphenyl)-1,4-pentadien-3-one

  • Molecular FormulaC19H18O
  • Average mass262.346 Da
  • Monoisotopic mass262.135773 Da
  • ChemSpider ID4824649

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Bis(2-methylphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(2-methylphenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(2-méthylphényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(2-methylphenyl)-, (1E,4E)- [ACD/Index Name]
O=C(\C=C\c1ccccc1C)\C=C\c1ccccc1C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 183.5±20.6 °C
Index of Refraction: 1.630
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1861.27
ACD/KOC (pH 5.5): 7623.02
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1861.27
ACD/KOC (pH 7.4): 7623.02
Polar Surface Area: 17 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 245.4±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-005 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):  0.8627
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067729 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 :   3.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.483E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -5.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.4961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2228
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3569
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.0235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3233 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.6433 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.349 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): 0.0531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 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 = 3.239 (BCF = 1735)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.814E+004  hours   (1173 days)
    Half-Life from Model Lake : 3.071E+005  hours   (1.28E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0713          3.73         1000       
   Water     9.51            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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