ChemSpider 2D Image | 2-T-BUTYL-4-ETHYLPHENOL | C12H18O

2-T-BUTYL-4-ETHYLPHENOL

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID7035

More details:






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

202-526-8 [EINECS]
2-T-BUTYL-4-ETHYLPHENOL
2-tert-Butyl-4-ethylphenol
4-Ethyl-2-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-Ethyl-2-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-Éthyl-2-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
4-Ethyl-2-tert-butylphenol
96-70-8 [RN]
Benzene, 2-tert-butyl-4-ethyl-1-hydroxy-
Phenol, 2-(1,1-dimethylethyl)-4-ethyl- [ACD/Index Name]
More...

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

MFCD00069413 [DBID]
P944B16873 [DBID]
465798_ALDRICH [DBID]
HSDB 5305 [DBID]
UNII:P944B16873 [DBID]
UNII-P944B16873 [DBID]
ZINC02041170 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 111.9±7.2 °C
Index of Refraction: 1.510
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.71
ACD/KOC (pH 5.5): 3576.93
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.68
ACD/KOC (pH 7.4): 3576.74
Polar Surface Area: 20 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 187.4±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    VP  (exp database):  1.80E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0421 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):  33.1
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   2.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6492
   Biowin2 (Non-Linear Model)     :   0.5596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1438
 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):  5.61 Pa (0.0421 mm Hg)
  Log Koa (Koawin est  ): 8.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  8.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  0.00649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4533 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6109
      Log Koc:  3.786 

 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 = 2.285 (BCF = 192.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      328.5  hours   (13.69 days)
    Half-Life from Model Lake :       3695  hours   (154 days)

 Removal In Wastewater Treatment:
    Total removal:              53.95  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.38  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           5.09         1000       
   Water     15.3            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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