ChemSpider 2D Image | Methyl 4-biphenylylacetate | C15H14O2

Methyl 4-biphenylylacetate

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID2338584

More details:

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

(1,1'-Biphenyl)-4-acetic acid, methyl ester
[1,1'-Biphenyl]-4-acetic acid methyl ester
[1,1'-Biphenyl]-4-acetic acid, methyl ester [ACD/Index Name]
4-Biphénylylacétate de méthyle [French] [ACD/IUPAC Name]
59793-29-2 [RN]
Methyl 4-biphenylylacetate [ACD/IUPAC Name]
Methyl biphenyl-4-ylacetate
Methyl-4-biphenylylacetat [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4acetic acid methyl ester
[1,1'-Biphenyl]-4-aceticacid,methylester
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 342.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 144.9±20.4 °C
Index of Refraction: 1.557
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 374.82
ACD/KOC (pH 5.5): 2420.74
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 374.82
ACD/KOC (pH 7.4): 2420.74
Polar Surface Area: 26 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 207.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000167 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):  16.59
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.945E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9968
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4014
   Biowin6 (MITI Non-Linear Model):   0.3579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1659
 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):  0.0223 Pa (0.000167 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00484 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3880 E-12 cm3/molecule-sec
      Half-Life =     1.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5291
      Log Koc:  3.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.261 (BCF = 182.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      809.5  hours   (33.73 days)
    Half-Life from Model Lake :       8957  hours   (373.2 days)

 Removal In Wastewater Treatment:
    Total removal:              23.37  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            34.8         1000       
   Water     22.9            360          1000       
   Soil      73              720          1000       
   Sediment  2.07            3.24e+003    0          
     Persistence Time: 506 hr

Click to predict properties on the Chemicalize site


Advertisement