ChemSpider 2D Image | SJ7785668 | C15H24O2

SJ7785668

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID9850

More details:

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

2,6-Bis(1,1-dimethylethyl)-4-methoxyphenoxy
2,6-DI-TERT-BUTYL-4-METHOXYPHENOL
20137-67-1 [RN]
207-693-0 [EINECS]
3,5-di-t-Butyl-4-hydroxyanisole
3,5-di-tert-butyl-4-hydroxyanisole
489-01-0 [RN]
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-Methoxy-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-Méthoxy-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
More...

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

616072TMXY [DBID]
251062_ALDRICH [DBID]
34713_FLUKA [DBID]
CCRIS 5219 [DBID]
e2 [DBID]
NSC 14451 [DBID]
NSC14451 [DBID]
UNII:616072TMXY [DBID]
UNII-616072TMXY [DBID]
ZINC00056595 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1744 (estimated with error: 89) NIST Spectra mainlib_233260, replib_215379
      1527 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 489010; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 78.8±12.3 °C
Index of Refraction: 1.496
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1774.53
ACD/KOC (pH 5.5): 7367.00
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1774.52
ACD/KOC (pH 7.4): 7366.98
Polar Surface Area: 29 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 245.2±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000337 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):  13.56
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-007  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -5.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5149
   Biowin2 (Non-Linear Model)     :   0.3459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4230
   Biowin6 (MITI Non-Linear Model):   0.2121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3215
 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):  0.0449 Pa (0.000337 mm Hg)
  Log Koa (Koawin est  ): 9.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-005 
       Octanol/air (Koa) model:  0.000986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00241 
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.0731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8288 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 2.363 (BCF = 230.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      353.2  hours   (14.72 days)
    Half-Life from Model Lake :       3982  hours   (165.9 days)

 Removal In Wastewater Treatment:
    Total removal:              59.18  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.58  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           3.48         1000       
   Water     14.8            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site


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