ChemSpider 2D Image | Methyl [4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](methoxy)acetate | C18H28O4

Methyl [4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](methoxy)acetate

  • Molecular FormulaC18H28O4
  • Average mass308.413 Da
  • Monoisotopic mass308.198761 Da
  • ChemSpider ID2857492

More details:






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

[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl](méthoxy)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-α-methoxy-, methyl ester [ACD/Index Name]
Methyl [4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](methoxy)acetate [ACD/IUPAC Name]
Methyl-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl](methoxy)acetat [German] [ACD/IUPAC Name]
183721-37-1 [RN]
methyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-methoxyacetate
Methyl 2-[3,5-di(t-butyl)-4-hydroxyphenyl]-2-methoxyacetate
methyl 2-[3,5-di(tert-butyl)-4-hydroxyphenyl]-2-methoxyacetate
METHYL-2-[3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL]-2-METHOXYACETATE
MFCD03012914 [MDL number]

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

Bionet2_001290 [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: 353.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 111.1±20.0 °C
    Index of Refraction: 1.498
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2745.62
    ACD/KOC (pH 5.5): 10068.68
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2742.79
    ACD/KOC (pH 7.4): 10058.32
    Polar Surface Area: 56 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 297.7±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) =  3.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  368.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.01E-007  (Modified Grain method)
        Subcooled liquid VP: 1.16E-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):  27.15
           log Kow used: 3.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  145.07 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.14E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.347E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.73  (KowWin est)
      Log Kaw used:  -7.478  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.208
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1755
       Biowin2 (Non-Linear Model)     :   0.0370
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2813  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3548  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3492
       Biowin6 (MITI Non-Linear Model):   0.1096
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6314
     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):  0.00155 Pa (1.16E-005 mm Hg)
      Log Koa (Koawin est  ): 11.208
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00194 
           Octanol/air (Koa) model:  0.0396 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0655 
           Mackay model           :  0.134 
           Octanol/air (Koa) model:  0.76 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.3169 E-12 cm3/molecule-sec
          Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.021 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2136
          Log Koc:  3.330 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
      Kb Half-Life at pH 8:       2.305  years  
      Kb Half-Life at pH 7:      23.051  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.723 (BCF = 52.8)
           log Kow used: 3.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.263E+006  hours   (5.263E+004 days)
        Half-Life from Model Lake : 1.378E+007  hours   (5.742E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.41  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.17  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       0.00635         12           1000       
       Water     11.4            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  1.42            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement