ChemSpider 2D Image | 1,6-Bis(4-ethoxyphenyl)-1,6-hexanedione | C22H26O4

1,6-Bis(4-ethoxyphenyl)-1,6-hexanedione

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID1296628

More details:

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

1,6-Bis(4-ethoxyphenyl)-1,6-hexandion [German] [ACD/IUPAC Name]
1,6-Bis(4-ethoxyphenyl)-1,6-hexanedione [ACD/IUPAC Name]
1,6-Bis(4-éthoxyphényl)-1,6-hexanedione [French] [ACD/IUPAC Name]
1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
1,6-Hexanedione, 1,6-bis(4-ethoxyphenyl)- [ACD/Index Name]
88167-05-9 [RN]

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

ZINC01833972 [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: 521.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 226.7±26.0 °C
    Index of Refraction: 1.538
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1680.29
    ACD/KOC (pH 5.5): 7084.80
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1680.29
    ACD/KOC (pH 7.4): 7084.80
    Polar Surface Area: 53 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 327.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.2412
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   1.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8563
   Biowin2 (Non-Linear Model)     :   0.8272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6467
   Biowin6 (MITI Non-Linear Model):   0.5455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3583
 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):  4.61E-005 Pa (3.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  42.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2366 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3629
      Log Koc:  3.560 

 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 = 2.412 (BCF = 258)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.226E+005  hours   (3.427E+004 days)
    Half-Life from Model Lake : 8.974E+006  hours   (3.739E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0244          4.13         1000       
   Water     8.09            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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