ChemSpider 2D Image | 4-Biphenylyl (4-methylphenoxy)acetate | C21H18O3

4-Biphenylyl (4-methylphenoxy)acetate

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID588397

More details:






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

(4-Méthylphénoxy)acétate de 4-biphénylyle [French] [ACD/IUPAC Name]
4-Biphenylyl (4-methylphenoxy)acetate [ACD/IUPAC Name]
4-Biphenylyl-(4-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-methylphenoxy)-, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
(4-phenylphenyl) 2-(4-methylphenoxy)acetate
[1,1'-biphenyl]-4-yl (4-methylphenoxy)acetate
[1,1'-biphenyl]-4-yl 2-(4-methylphenoxy)acetate
[1,1'-biphenyl]-4-yl 2-(p-tolyloxy)acetate
444149-67-1 [RN]
4-phenylphenyl 2-(4-methylphenoxy)acetate
More...

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

AN-329/13213518 [DBID]
ZINC00038475 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 212.0±21.4 °C
Index of Refraction: 1.588
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3368.20
ACD/KOC (pH 5.5): 11654.82
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3368.20
ACD/KOC (pH 7.4): 11654.82
Polar Surface Area: 36 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 277.0±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    Subcooled liquid VP: 7.79E-007 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):  0.3886
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0848
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5017
   Biowin6 (MITI Non-Linear Model):   0.3548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1822
 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):  0.000104 Pa (7.79E-007 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1385 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.841E+004
      Log Koc:  4.894 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.416E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.360  hours  
  Kb Half-Life at pH 7:       1.817  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.260 (BCF = 1819)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6220  hours   (259.2 days)
    Half-Life from Model Lake : 6.801E+004  hours   (2834 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.157           7.52         1000       
   Water     9.67            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  29.9            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement