ChemSpider 2D Image | (1E,4E)-1,5-Bis(4-methoxy-2,3,6-trimethylphenyl)-1,4-pentadien-3-one | C25H30O3

(1E,4E)-1,5-Bis(4-methoxy-2,3,6-trimethylphenyl)-1,4-pentadien-3-one

  • Molecular FormulaC25H30O3
  • Average mass378.504 Da
  • Monoisotopic mass378.219482 Da
  • ChemSpider ID1390184

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Bis(4-methoxy-2,3,6-trimethylphenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(4-méthoxy-2,3,6-triméthylphényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(4-methoxy-2,3,6-trimethylphenyl)-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1,5-bis(4-methoxy-2,3,6-trimethylphenyl)penta-1,4-dien-3-one
374703-98-7 [RN]

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

ZINC02105862 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 278.6±16.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 119.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.52
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35395.17
    ACD/KOC (pH 5.5): 62765.00
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35395.17
    ACD/KOC (pH 7.4): 62765.00
    Polar Surface Area: 36 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 358.6±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.001745
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001713 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 :   1.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.881E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -8.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1660
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7749  (months      )
   Biowin4 (Primary Survey Model) :   3.0225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0745
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.9552 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 247.2752 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.519 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): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.29E+005
      Log Koc:  5.111 

 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 = 4.170 (BCF = 1.48e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.509E+006  hours   (2.712E+005 days)
    Half-Life from Model Lake : 7.101E+007  hours   (2.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00297         0.982        1000       
   Water     1.27            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 5.64e+003 hr

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