ChemSpider 2D Image | 2-(4-Phenoxyphenyl)-1-phenylethanone | C20H16O2

2-(4-Phenoxyphenyl)-1-phenylethanone

  • Molecular FormulaC20H16O2
  • Average mass288.340 Da
  • Monoisotopic mass288.115021 Da
  • ChemSpider ID2102247

More details:

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

2-(4-PHENOXYPHENYL)-1-PHENYL-1-ETHANONE
2-(4-Phenoxyphenyl)-1-phenylethanon [German] [ACD/IUPAC Name]
2-(4-Phenoxyphenyl)-1-phenylethanone [ACD/IUPAC Name]
2-(4-Phénoxyphényl)-1-phényléthanone [French] [ACD/IUPAC Name]
27798-40-9 [RN]
Ethanone, 2-(4-phenoxyphenyl)-1-phenyl- [ACD/Index Name]
2-(4-PHENOXYPHENYL)-1-PHENYLETHAN-1-ONE

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

Maybridge4_002639 [DBID]
ZINC01040510 [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: 433.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 187.6±17.6 °C
Index of Refraction: 1.608
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2006.79
ACD/KOC (pH 5.5): 8045.04
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2006.79
ACD/KOC (pH 7.4): 8045.04
Polar Surface Area: 26 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 252.3±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    Subcooled liquid VP: 4.07E-006 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):  0.3258
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -6.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0599
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.1106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3992
 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):  0.000543 Pa (4.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00553 
       Octanol/air (Koa) model:  0.0955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3930 E-12 cm3/molecule-sec
      Half-Life =     0.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.022E+004
      Log Koc:  4.480 

 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 = 2.647 (BCF = 443.6)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.747E+004  hours   (2395 days)
    Half-Life from Model Lake : 6.271E+005  hours   (2.613E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0808          19.2         1000       
   Water     6.18            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  35.2            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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