ChemSpider 2D Image | 1913256 | C18H30O

1913256

  • Molecular FormulaC18H30O
  • Average mass262.430 Da
  • Monoisotopic mass262.229675 Da
  • ChemSpider ID12368

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

1913256
2,4,6-TRI(TERT-BUTYL)PHENOL
2,4,6-Tris(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2,4,6-Tris(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2,4,6-Tris(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2,4,6-tri-tert-butyl phenol
2,4,6-Tri-tert-butylbenzolol
2,4,6-Tri-tert-butylphenol
211-989-5 [EINECS]
732-26-3 [RN]
More...

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

99J2VIC675 [DBID]
CCRIS 5845 [DBID]
LS-179069 [DBID]
NSC 14459 [DBID]
NSC14459 [DBID]
P 23 [DBID]
T49409_ALDRICH [DBID]
UNII:99J2VIC675 [DBID]
UNII-99J2VIC675 [DBID]
ZINC01653034 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 278.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 129.3±8.4 °C
Index of Refraction: 1.490
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23195.52
ACD/KOC (pH 5.5): 46381.23
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23195.37
ACD/KOC (pH 7.4): 46380.93
Polar Surface Area: 20 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 287.9±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) =  6.39
    Log Kow (Exper. database match) =  6.06
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0002  (Modified Grain method)
    MP  (exp database):  131 deg C
    BP  (exp database):  278 deg C
    VP  (exp database):  6.61E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00739 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.512
       log Kow used: 6.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74303 mg/L
    Wat Sol (Exper. database match) =  35.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-006  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (exp database)
  Log Kaw used:  -3.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1866
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0392  (months      )
   Biowin4 (Primary Survey Model) :   3.0485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2186
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9929
 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):  0.985 Pa (0.00739 mm Hg)
  Log Koa (Koawin est  ): 9.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  0.000714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.0541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9998 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.015E+005
      Log Koc:  5.006 

 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 = 3.516 (BCF = 3282)
       log Kow used: 6.06 (expkow database)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      139.3  hours   (5.805 days)
    Half-Life from Model Lake :       1656  hours   (68.98 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           16           1000       
   Water     2.84            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 3.84e+003 hr




                    

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