ChemSpider 2D Image | 2,6-Bis(1,1-dimethylethyl)-4-(1-phenylethyl)phenol | C22H30O

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

  • Molecular FormulaC22H30O
  • Average mass310.473 Da
  • Monoisotopic mass310.229675 Da
  • ChemSpider ID293418

More details:

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

17540-76-0 [RN]
2,6-Bis(1,1-dimethylethyl)-4-(1-phenylethyl)phenol
2,6-Bis(2-methyl-2-propanyl)-4-(1-phenylethyl)phenol [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-(1-phenylethyl)phenol [German] [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-(1-phényléthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(1-phenylethyl)- [ACD/Index Name]
2,6-Di-tert-butyl-4-(1-phenylethyl)phenol
4-(1-PHENYLETHYL)-2,6-DITERT-BUTYL-PHENOL

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

NSC321574 [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: 361.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 164.9±11.1 °C
Index of Refraction: 1.534
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71193.19
ACD/KOC (pH 5.5): 103503.62
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71188.81
ACD/KOC (pH 7.4): 103497.25
Polar Surface Area: 20 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 317.9±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.08675
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.053E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -4.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.1734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0923  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0386
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8399
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.0593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3344 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.638E+006
      Log Koc:  6.214 

 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 = 3.962 (BCF = 9158)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2336  hours   (97.33 days)
    Half-Life from Model Lake : 2.563E+004  hours   (1068 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0845          11           1000       
   Water     1.75            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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