ChemSpider 2D Image | Ethyl (4-biphenylyloxy)acetate | C16H16O3

Ethyl (4-biphenylyloxy)acetate

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID669724

More details:

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

(4-Biphénylyloxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-([1,1'-biphenyl]-4-yloxy)-, ethyl ester [ACD/Index Name]
ethyl ([1,1'-biphenyl]-4-yloxy)acetate
Ethyl (4-biphenylyloxy)acetate [ACD/IUPAC Name]
Ethyl-(4-biphenylyloxy)acetat [German] [ACD/IUPAC Name]
MFCD00805973 [MDL number]
(Biphenyl-4-yloxy)-acetic acid ethyl ester
54334-74-6 [RN]
ACETIC ACID, ([1,1'-BIPHENYL]-4-YLOXY)-, ETHYL ESTER
ethyl (biphenyl-4-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00241793 [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: 380.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 160.1±17.8 °C
    Index of Refraction: 1.544
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.56
    ACD/KOC (pH 5.5): 2691.03
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.56
    ACD/KOC (pH 7.4): 2691.03
    Polar Surface Area: 36 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 231.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.56E-005 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):  10.82
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   3.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0597
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6618
   Biowin6 (MITI Non-Linear Model):   0.7016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5177
 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):  0.00608 Pa (4.56E-005 mm Hg)
  Log Koa (Koawin est  ): 8.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000493 
       Octanol/air (Koa) model:  8.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.038 
       Octanol/air (Koa) model:  0.00646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1777 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4094
      Log Koc:  3.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.280 (BCF = 190.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1712  hours   (71.34 days)
    Half-Life from Model Lake : 1.881E+004  hours   (783.8 days)

 Removal In Wastewater Treatment:
    Total removal:              24.52  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.389           11.6         1000       
   Water     16.7            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.9             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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