ChemSpider 2D Image | 1-(4'-Decyl-4-biphenylyl)-1,3-butanedione | C26H34O2

1-(4'-Decyl-4-biphenylyl)-1,3-butanedione

  • Molecular FormulaC26H34O2
  • Average mass378.547 Da
  • Monoisotopic mass378.255890 Da
  • ChemSpider ID3487385

More details:

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

1-(4'-Decyl-4-biphenylyl)-1,3-butandion [German] [ACD/IUPAC Name]
1-(4'-Decyl-4-biphenylyl)-1,3-butanedione [ACD/IUPAC Name]
1-(4'-Décyl-4-biphénylyl)-1,3-butanedione [French] [ACD/IUPAC Name]
1,3-Butanedione, 1-(4'-decyl[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
1-(4'-decyl[1,1'-biphenyl]-4-yl)-1,3-butanedione
1-[4-(4-decylphenyl)phenyl]butane-1,3-dione
134855-48-4 [RN]
AC1N7KLU
AGN-PC-0L8GJP
MCULE-1875077518
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-516/33242013 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 509.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 188.0±23.8 °C
    Index of Refraction: 1.525
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 9.61
    ACD/LogD (pH 5.5): 9.02
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1935200.63
    ACD/LogD (pH 7.4): 9.01
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1849574.00
    Polar Surface Area: 34 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 381.3±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-008 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):  0.00225
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -6.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7441
   Biowin2 (Non-Linear Model)     :   0.2990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2770
   Biowin6 (MITI Non-Linear Model):   0.1197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0759
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1984 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.278E+005
      Log Koc:  5.357 

 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 = 2.008 (BCF = 101.8)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+005  hours   (6629 days)
    Half-Life from Model Lake : 1.736E+006  hours   (7.233E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0916          12.7         1000       
   Water     1.86            900          1000       
   Soil      33.9            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 3.44e+003 hr

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