Found 119 results

Search term: MF = 'C_{29}H_{24}O_{4}'
ChemSpider 2D Image | 2-(4-Biphenylyl)-2-oxoethyl 4-[(4-methylphenoxy)methyl]benzoate | C29H24O4

2-(4-Biphenylyl)-2-oxoethyl 4-[(4-methylphenoxy)methyl]benzoate

  • Molecular FormulaC29H24O4
  • Average mass436.499 Da
  • Monoisotopic mass436.167450 Da
  • ChemSpider ID1377748

More details:

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

2-(4-Biphenylyl)-2-oxoethyl 4-[(4-methylphenoxy)methyl]benzoate [ACD/IUPAC Name]
2-(4-Biphenylyl)-2-oxoethyl-4-[(4-methylphenoxy)methyl]benzoat [German] [ACD/IUPAC Name]
4-[(4-Méthylphénoxy)méthyl]benzoate de 2-(4-biphénylyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methylphenoxy)methyl]-, 2-[1,1'-biphenyl]-4-yl-2-oxoethyl ester [ACD/Index Name]
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[(4-methylphenoxy)methyl]benzoate
2-([1,1'-biphenyl]-4-yl)-2-oxoethyl 4-((p-tolyloxy)methyl)benzoate
2-(biphenyl-4-yl)-2-oxoethyl 4-[(4-methylphenoxy)methyl]benzoate
2-[1,1'-biphenyl]-4-yl-2-oxoethyl 4-[(4-methylphenoxy)methyl]benzoate
2-oxo-2-(4-phenylphenyl)ethyl 4-[(4-methylphenoxy)methyl]benzoate
4-p-Tolyloxymethyl-benzoic acid 2-biphenyl-4-yl-2-oxo-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41777622 [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: 642.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 275.3±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.55
    ACD/LogD (pH 5.5): 6.64
    ACD/BCF (pH 5.5): 65578.43
    ACD/KOC (pH 5.5): 97592.96
    ACD/LogD (pH 7.4): 6.64
    ACD/BCF (pH 7.4): 65578.43
    ACD/KOC (pH 7.4): 97592.96
    Polar Surface Area: 53 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 369.5±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.003001
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0008007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   1.04E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0354
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2413  (months      )
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2451
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9632
 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):  5.28E-008 Pa (3.96E-010 mm Hg)
  Log Koa (Koawin est  ): 16.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.8 
       Octanol/air (Koa) model:  2.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3566 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.104 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    :  9.417E+005
      Log Koc:  5.974 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.756E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.162  days   
  Kb Half-Life at pH 7:      91.618  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.672 (BCF = 4703)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.267E+007  hours   (3.861E+006 days)
    Half-Life from Model Lake : 1.011E+009  hours   (4.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.0326          6.21         1000       
   Water     1.56            1.44e+003    1000       
   Soil      37              2.88e+003    1000       
   Sediment  61.4            1.3e+004     0          
     Persistence Time: 5.08e+003 hr

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