ChemSpider 2D Image | 2,6-Dimethylphenyl diphenylacetate | C22H20O2

2,6-Dimethylphenyl diphenylacetate

  • Molecular FormulaC22H20O2
  • Average mass316.393 Da
  • Monoisotopic mass316.146332 Da
  • ChemSpider ID1507137

More details:

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

2,2-diphenylacetic acid (2,6-dimethylphenyl) ester
2,6-Dimethylphenyl diphenylacetate [ACD/IUPAC Name]
2,6-Dimethylphenyl-diphenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-phenyl-, 2,6-dimethylphenyl ester [ACD/Index Name]
Diphénylacétate de 2,6-diméthylphényle [French] [ACD/IUPAC Name]
Diphenyl-acetic acid 2,6-dimethyl-phenyl ester
(2,6-dimethylphenyl) 2,2-diphenylacetate
733763-84-3 [RN]

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

MLS000592140 [DBID]
SMR000218421 [DBID]
ZINC02370177 [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: 467.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 146.7±14.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10110.37
    ACD/KOC (pH 5.5): 25597.74
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10110.37
    ACD/KOC (pH 7.4): 25597.74
    Polar Surface Area: 26 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 284.2±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) =  6.03
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  153.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
        Subcooled liquid VP: 2.64E-006 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):  0.07018
           log Kow used: 6.03 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.01225 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.14E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.712E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.03  (KowWin est)
      Log Kaw used:  -4.677  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.707
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1913
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4596  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2946
       Biowin6 (MITI Non-Linear Model):   0.1514
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6212
     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):  0.000352 Pa (2.64E-006 mm Hg)
      Log Koa (Koawin est  ): 10.707
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00852 
           Octanol/air (Koa) model:  0.0125 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.235 
           Mackay model           :  0.405 
           Octanol/air (Koa) model:  0.5 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.8860 E-12 cm3/molecule-sec
          Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.454 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.287E+005
          Log Koc:  5.517 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.183E-001  L/mol-sec
      Kb Half-Life at pH 8:      19.177  days   
      Kb Half-Life at pH 7:     191.771  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.940 (BCF = 8718)
           log Kow used: 6.03 (estimated)
     Volatilization from Water:
        Henry LC:  5.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2028  hours   (84.5 days)
        Half-Life from Model Lake : 2.227E+004  hours   (928 days)
     Removal In Wastewater Treatment:
        Total removal:              92.28  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.51  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       0.167           12.9         1000       
       Water     3.82            900          1000       
       Soil      37.6            1.8e+003     1000       
       Sediment  58.4            8.1e+003     0          
         Persistence Time: 2.63e+003 hr

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