ChemSpider 2D Image | 2,6-Bis(1,1-dimethylethyl)-4-(methoxymethyl)phenol | C16H26O2

2,6-Bis(1,1-dimethylethyl)-4-(methoxymethyl)phenol

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID6645

More details:

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

1X1&1&R BQ E1O1 CX1&1&1 [WLN]
2,6-Bis(1,1-dimethylethyl)-4-(methoxymethyl)phenol
201-787-5 [EINECS]
87-97-8 [RN]
p-Cresol, 2,6-di-tert-butyl-α-methoxy- [ACD/Index Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(methoxymethyl)- [ACD/Index Name]
2, 6-Di-tert-butyl-4-(methoxymethyl)phenol [ACD/IUPAC Name]
2,6-Di-t-butyl-4-(methoxymethyl)phenol [ACD/IUPAC Name]
2,6-Di-tert-butyl-4-(methoxymethyl)phenol [ACD/IUPAC Name]
2,6-Di-tert-butyl-α-methoxy-p-cresol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-63214 [DBID]
BRN 1879080 [DBID]
NSC 39711 [DBID]
NSC39711 [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: 286.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 90.9±20.2 °C
Index of Refraction: 1.497
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2382.86
ACD/KOC (pH 5.5): 9097.51
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2382.46
ACD/KOC (pH 7.4): 9095.98
Polar Surface Area: 29 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 260.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  20.45
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-008  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -5.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0289
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1318
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7641
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 9.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  0.00226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8604 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4467
      Log Koc:  3.650 

 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 = 2.133 (BCF = 135.8)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.444E+005  hours   (1.019E+004 days)
    Half-Life from Model Lake : 2.667E+006  hours   (1.111E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0251          10.8         1000       
   Water     10.9            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  4.71            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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