ChemSpider 2D Image | 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl 2-methylbenzoate | C23H30O2

4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl 2-methylbenzoate

  • Molecular FormulaC23H30O2
  • Average mass338.483 Da
  • Monoisotopic mass338.224579 Da
  • ChemSpider ID3317251

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

2-Méthylbenzoate de 4-méthyl-2,6-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl 2-methylbenzoate [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl-2-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-, 2,6-bis(1,1-dimethylethyl)-4-methylphenyl ester [ACD/Index Name]
(2,6-ditert-butyl-4-methylphenyl) 2-methylbenzoate
2,6-ditert-butyl-4-methylphenyl 2-methylbenzoate
2,6-di-tert-butyl-4-methylphenyl 2-methylbenzoate
723738-26-9 [RN]
AC1N2WXI
AGN-PC-0L5DXE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-854/40796580 [DBID]
ZINC04666854 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 457.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 193.8±25.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.89
    ACD/LogD (pH 5.5): 7.18
    ACD/BCF (pH 5.5): 168893.33
    ACD/KOC (pH 5.5): 192088.61
    ACD/LogD (pH 7.4): 7.18
    ACD/BCF (pH 7.4): 168893.33
    ACD/KOC (pH 7.4): 192088.61
    Polar Surface Area: 26 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 338.8±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.001161
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5021
   Biowin2 (Non-Linear Model)     :   0.4973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0174  (months      )
   Biowin4 (Primary Survey Model) :   3.1444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3188
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4541
 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):  0.00103 Pa (7.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.00526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0949 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0636 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+005
      Log Koc:  5.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.416  days   
  Kb Half-Life at pH 7:     294.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.497 (BCF = 3139)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.23  hours
    Half-Life from Model Lake :      287.7  hours   (11.99 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0897          10.7         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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