ChemSpider 2D Image | 1,5-Bis(4-methoxyphenyl)-3-(2-phenylethenylidene)-1,5-pentanedione | C27H24O4

1,5-Bis(4-methoxyphenyl)-3-(2-phenylethenylidene)-1,5-pentanedione

  • Molecular FormulaC27H24O4
  • Average mass412.477 Da
  • Monoisotopic mass412.167450 Da
  • ChemSpider ID1732163

More details:

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

1,5-Bis(4-methoxyphenyl)-3-(2-phenylethenyliden)-1,5-pentandion [German] [ACD/IUPAC Name]
1,5-Bis(4-methoxyphenyl)-3-(2-phenylethenylidene)-1,5-pentanedione [ACD/IUPAC Name]
1,5-Bis(4-méthoxyphényl)-3-(2-phényléthénylidène)-1,5-pentanedione [French] [ACD/IUPAC Name]
1,5-Pentanedione, 1,5-bis(4-methoxyphenyl)-3-(2-phenylethenylidene)- [ACD/Index Name]
1,5-bis(4-methoxyphenyl)-3-(2-phenylethenylidene)pentane-1,5-dione
1,5-bis(4-methoxyphenyl)-3-(2-phenylvinylidene)pentane-1,5-dione
1,5-Bis-(4-methoxy-phenyl)-3-phenylvinylidene-pentane-1,5-dione

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

A2016/0084619 [DBID]
EU-0085365 [DBID]
ZINC03185603 [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: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 268.7±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6752.64
ACD/KOC (pH 5.5): 19174.68
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6752.64
ACD/KOC (pH 7.4): 19174.68
Polar Surface Area: 53 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 361.7±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  0.01637
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024263 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 :   4.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -10.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1484  (months      )
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3236
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7948
 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):  6.32E-007 Pa (4.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  1.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0991 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.605000 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.617 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.948E+004
      Log Koc:  4.596 

 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 = 3.143 (BCF = 1391)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.824E+009  hours   (1.177E+008 days)
    Half-Life from Model Lake : 3.081E+010  hours   (1.284E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.000295        1.28         1000       
   Water     2.23            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.9            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

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