ChemSpider 2D Image | 2-Phenoxyethyl 3-[2-(4-biphenylyloxy)acetoxy]benzoate | C29H24O6

2-Phenoxyethyl 3-[2-(4-biphenylyloxy)acetoxy]benzoate

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID20691353

More details:






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

2-Phenoxyethyl 3-[2-(4-biphenylyloxy)acetoxy]benzoate [ACD/IUPAC Name]
2-Phenoxyethyl-3-[2-(4-biphenylyloxy)acetoxy]benzoat [German] [ACD/IUPAC Name]
3-[2-(4-Biphénylyloxy)acétoxy]benzoate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-([1,1'-biphenyl]-4-yloxy)acetyl]oxy]-, 2-phenoxyethyl ester [ACD/Index Name]
2-phenoxyethyl 3-{[(4-biphenylyloxy)acetyl]oxy}benzoate
benzoic acid, 3-[[([1,1'-biphenyl]-4-yloxy)acetyl]oxy]-, 2-phenoxyethyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 647.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 276.1±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29649.17
ACD/KOC (pH 5.5): 55290.56
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29649.17
ACD/KOC (pH 7.4): 55290.56
Polar Surface Area: 71 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 383.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  0.006207
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -9.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3929
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6924
   Biowin6 (MITI Non-Linear Model):   0.4973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3324
 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):  5.67E-008 Pa (4.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.9 
       Octanol/air (Koa) model:  1.54E+003 
   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 =  51.3289 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.501 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    :  7.06E+005
      Log Koc:  5.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.599E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.186  hours  
  Kb Half-Life at pH 7:       1.744  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.045 (BCF = 1.11e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.247E+008  hours   (9.362E+006 days)
    Half-Life from Model Lake : 2.451E+009  hours   (1.021E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0342          5            1000       
   Water     3.08            900          1000       
   Soil      41.2            1.8e+003     1000       
   Sediment  55.7            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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