ChemSpider 2D Image | Ethyl 3-(4-biphenylyl)-3-hydroxy-3-(4-methylphenyl)propanoate | C24H24O3

Ethyl 3-(4-biphenylyl)-3-hydroxy-3-(4-methylphenyl)propanoate

  • Molecular FormulaC24H24O3
  • Average mass360.446 Da
  • Monoisotopic mass360.172546 Da
  • ChemSpider ID2035346

More details:

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

3-(4-Biphénylyl)-3-hydroxy-3-(4-méthylphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[1,1'-biphenyl]-4-yl-β-hydroxy-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-biphenylyl)-3-hydroxy-3-(4-methylphenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-(4-biphenylyl)-3-hydroxy-3-(4-methylphenyl)propanoat [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-propanoic acid, β-hydroxy-β-(4-methylphenyl)-, ethyl ester (en)
71315-12-3 [RN]
ethyl 3-([1,1'-biphenyl]-4-yl)-3-hydroxy-3-(p-tolyl)propanoate
ETHYL 3-HYDROXY-3-(4-METHYLPHENYL)-3-(4-PHENYLPHENYL)PROPANOATE
MFCD02253114

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 543.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 218.9±21.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4744.34
    ACD/KOC (pH 5.5): 14893.59
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4744.32
    ACD/KOC (pH 7.4): 14893.52
    Polar Surface Area: 47 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 318.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-012  (Modified Grain method)
    Subcooled liquid VP: 4.53E-010 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):  0.3438
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.891E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7490
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2987
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7481
 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):  6.04E-008 Pa (4.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.7 
       Octanol/air (Koa) model:  311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5956 E-12 cm3/molecule-sec
      Half-Life =     0.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.258E+004
      Log Koc:  4.721 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.540 (BCF = 3466)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+008  hours   (7.422E+006 days)
    Half-Life from Model Lake : 1.943E+009  hours   (8.097E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0545          15.5         1000       
   Water     5.7             900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  37.1            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

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