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ChemSpider 2D Image | (1E,4E)-1,5-Bis(3-methoxyphenyl)-1,4-pentadien-3-one | C19H18O3

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

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID1554345

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Bis(3-methoxyphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(3-methoxyphenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(3-méthoxyphényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(3-methoxyphenyl)-, (1E,4E)- [ACD/Index Name]
MFCD00856529 [MDL number]
(1E,4E)-1,5-BIS(3-METHOXYPHENYL)PENTA-1,4-DIEN-3-ONE
1,5-Bis(3-methoxyphenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
458533-66-9 [RN]

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

ZINC02570793 [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: 474.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 232.6±13.8 °C
Index of Refraction: 1.614
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 707.16
ACD/KOC (pH 5.5): 3813.19
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 707.16
ACD/KOC (pH 7.4): 3813.19
Polar Surface Area: 36 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 260.9±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-007  (Modified Grain method)
    Subcooled liquid VP: 6.01E-006 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):  3.544
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1891 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 :   9.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4360
   Biowin6 (MITI Non-Linear Model):   0.2012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4165
 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):  0.000801 Pa (6.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5735 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.8935 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.573 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.477 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): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6062
      Log Koc:  3.783 

 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 = 2.521 (BCF = 331.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+007  hours   (4.328E+005 days)
    Half-Life from Model Lake : 1.133E+008  hours   (4.722E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000793        2.54         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.85            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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