ChemSpider 2D Image | 2-(4-Biphenylyloxy)-1-(4-methylphenyl)-1-propanone | C22H20O2

2-(4-Biphenylyloxy)-1-(4-methylphenyl)-1-propanone

  • Molecular FormulaC22H20O2
  • Average mass316.393 Da
  • Monoisotopic mass316.146332 Da
  • ChemSpider ID2205442

More details:






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

1-Propanone, 2-([1,1'-biphenyl]-4-yloxy)-1-(4-methylphenyl)- [ACD/Index Name]
2-(4-Biphenylyloxy)-1-(4-methylphenyl)-1-propanon [German] [ACD/IUPAC Name]
2-(4-Biphenylyloxy)-1-(4-methylphenyl)-1-propanone [ACD/IUPAC Name]
2-(4-Biphénylyloxy)-1-(4-méthylphényl)-1-propanone [French] [ACD/IUPAC Name]
2-{[1,1'-biphenyl]-4-yloxy}-1-(4-methylphenyl)propan-1-one
(2R)-1-(4-methylphenyl)-2-(4-phenylphenoxy)propan-1-one
1-(4-methylphenyl)-2-(4-phenylphenoxy)propan-1-one
2-([1,1'-biphenyl]-4-yloxy)-1-(4-methylphenyl)-1-propanone
2-(biphenyl-4-yloxy)-1-(4-methylphenyl)propan-1-one
2-(Biphenyl-4-yloxy)-1-p-tolyl-propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41424250 [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: 497.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 215.7±20.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6252.12
    ACD/KOC (pH 5.5): 18146.30
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6252.12
    ACD/KOC (pH 7.4): 18146.30
    Polar Surface Area: 26 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 287.8±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) =  5.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  165.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
        Subcooled liquid VP: 7.32E-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):  0.1489
           log Kow used: 5.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.051374 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.38E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.353E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.64  (KowWin est)
      Log Kaw used:  -5.860  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.500
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9184
       Biowin2 (Non-Linear Model)     :   0.9363
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3665  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1818
       Biowin6 (MITI Non-Linear Model):   0.0652
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0174
     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):  9.76E-005 Pa (7.32E-007 mm Hg)
      Log Koa (Koawin est  ): 11.500
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0307 
           Octanol/air (Koa) model:  0.0776 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.526 
           Mackay model           :  0.711 
           Octanol/air (Koa) model:  0.861 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.9319 E-12 cm3/molecule-sec
          Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.897 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.261E+004
          Log Koc:  4.917 
    
     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 = 2.806 (BCF = 639.4)
           log Kow used: 5.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.081E+004  hours   (1284 days)
        Half-Life from Model Lake : 3.363E+005  hours   (1.401E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.81  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    89.05  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       0.0966          7.8          1000       
       Water     5.58            900          1000       
       Soil      48.1            1.8e+003     1000       
       Sediment  46.2            8.1e+003     0          
         Persistence Time: 2.33e+003 hr
    
    
    
    
                        

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