ChemSpider 2D Image | 2,6-di-tert-butyl-4-{[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]methyl}phenol | C21H34O4

2,6-di-tert-butyl-4-{[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]methyl}phenol

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID3001436

More details:

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

2,6-di-tert-butyl-4-{[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]methyl}phenol
4-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]methyl}-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-{[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]methyl}-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-{[(2,2-Diméthyl-1,3-dioxolan-4-yl)méthoxy]méthyl}-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]methyl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,6-bis(tert-butyl)-4-{[(2,2-dimethyl(1,3-dioxolan-4-yl))methoxy]methyl}phenol
2,6-Di-tert-butyl-4-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxymethyl)-phenol
2,6-ditert-butyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]phenol
372172-94-6 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 400.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 196.0±27.3 °C
    Index of Refraction: 1.494
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5474.03
    ACD/KOC (pH 5.5): 16499.55
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5473.78
    ACD/KOC (pH 7.4): 16498.81
    Polar Surface Area: 48 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 345.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.9976
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -8.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8974
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8186  (months      )
   Biowin4 (Primary Survey Model) :   2.8922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0135
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7470
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9340 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  685.4
      Log Koc:  2.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.790 (BCF = 616.9)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+007  hours   (1.335E+006 days)
    Half-Life from Model Lake : 3.496E+008  hours   (1.457E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000251        5.47         1000       
   Water     5.68            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement