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Search term: MF = 'C_{26}H_{20}O_{2}'
ChemSpider 2D Image | 1-(4-Biphenylyl)-2-(4-biphenylyloxy)ethanone | C26H20O2

1-(4-Biphenylyl)-2-(4-biphenylyloxy)ethanone

  • Molecular FormulaC26H20O2
  • Average mass364.436 Da
  • Monoisotopic mass364.146332 Da
  • ChemSpider ID2672223

More details:

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

1-(4-Biphenylyl)-2-(4-biphenylyloxy)ethanon [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-2-(4-biphenylyloxy)ethanone [ACD/IUPAC Name]
1-(4-Biphénylyl)-2-(4-biphénylyloxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1,1'-biphenyl]-4-yl-2-([1,1'-biphenyl]-4-yloxy)- [ACD/Index Name]
1-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)ethanone
1-Biphenyl-4-yl-2-(biphenyl-4-yloxy)-ethanone
2-(4-phenylphenoxy)-1-(4-phenylphenyl)ethanone
355155-81-6 [RN]

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

ZINC04690844 [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: 570.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 245.3±21.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18575.76
    ACD/KOC (pH 5.5): 39563.86
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18575.76
    ACD/KOC (pH 7.4): 39563.86
    Polar Surface Area: 26 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 319.9±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-011  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  0.01593
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-009  atm-m3/mole
   Group Method:   1.77E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -7.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9690
   Biowin2 (Non-Linear Model)     :   0.9618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1382
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6332
 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):  8.45E-007 Pa (6.34E-009 mm Hg)
  Log Koa (Koawin est  ): 13.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  9.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4981 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+006
      Log Koc:  6.066 

 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 = 3.421 (BCF = 2637)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.315E+005  hours   (2.631E+004 days)
    Half-Life from Model Lake : 6.889E+006  hours   (2.87E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0856          8.7          1000       
   Water     2.6             900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  61.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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