ChemSpider 2D Image | 2-(4-Biphenylyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate | C24H22O4

2-(4-Biphenylyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate

  • Molecular FormulaC24H22O4
  • Average mass374.429 Da
  • Monoisotopic mass374.151794 Da
  • ChemSpider ID859060

More details:

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

2-(4-Biphenylyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate [ACD/IUPAC Name]
2-(4-Biphenylyl)-2-oxoethyl-3-(4-methoxyphenyl)propanoat [German] [ACD/IUPAC Name]
2-(Biphenyl-4-yl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate
3-(4-Méthoxyphényl)propanoate de 2-(4-biphénylyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-methoxy-, 2-[1,1'-biphenyl]-4-yl-2-oxoethyl ester [ACD/Index Name]
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-methoxyphenyl)propanoate
2-([1,1'-biphenyl]-4-yl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate
2-[1,1'-biphenyl]-4-yl-2-oxoethyl 3-(4-methoxyphenyl)propanoate
2-oxo-2-(4-phenylphenyl)ethyl 3-(4-methoxyphenyl)propanoate
667893-26-7 [RN]
More...

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

AP-263/41967884 [DBID]
ZINC00644612 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 540.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 234.7±26.0 °C
    Index of Refraction: 1.579
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6393.67
    ACD/KOC (pH 5.5): 18439.43
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6393.67
    ACD/KOC (pH 7.4): 18439.43
    Polar Surface Area: 53 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 324.0±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.1423
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-011  atm-m3/mole
   Group Method:   1.44E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0650
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4053
   Biowin6 (MITI Non-Linear Model):   0.2033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3777
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 13.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1293 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.817E+004
      Log Koc:  4.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.330E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.034  days   
  Kb Half-Life at pH 7:      60.337  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.509 (BCF = 322.6)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+007  hours   (5.864E+005 days)
    Half-Life from Model Lake : 1.535E+008  hours   (6.397E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0167          7.1          1000       
   Water     7               900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  27.8            8.1e+003     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement