ChemSpider 2D Image | SM9625000 | C14H22O


  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID8483

More details:

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

140-66-9 [RN]
200-662-2 [EINECS]
205-426-2 [EINECS]
4-(2,4,4-Trimethyl-2-pentanyl)phenol [ACD/IUPAC Name]
4-(2,4,4-Trimethyl-2-pentanyl)phenol [German] [ACD/IUPAC Name]
4-(2,4,4-Triméthyl-2-pentanyl)phénol [French] [ACD/IUPAC Name]
4-tert-octyl phenol

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

513992 [DBID]
AI3-10011 [DBID]
AI3-16052 [DBID]
BRN 0513992 [DBID]
BRN 1099454 [DBID]
C10452 [DBID]
C105260 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 282.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 148.3±8.2 °C
    Index of Refraction: 1.501
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2129.10
    ACD/KOC (pH 5.5): 8393.00
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2125.39
    ACD/KOC (pH 7.4): 8378.36
    Polar Surface Area: 20 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 32.0±3.0 dyne/cm
    Molar Volume: 220.6±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) =  5.28
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  72.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000518  (Modified Grain method)
        MP  (exp database):  84.5 deg C
        BP  (exp database):  158 @ 15 mm Hg deg C
        VP  (exp database):  4.78E-04 mm Hg at 25 deg C
        Subcooled liquid VP: 0.00185 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):  4.821
           log Kow used: 5.28 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31.633 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.50E-006  atm-m3/mole
       Group Method:   6.89E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.917E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.28  (KowWin est)
      Log Kaw used:  -3.735  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.015
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3973
       Biowin2 (Non-Linear Model)     :   0.0788
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2829  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3821
       Biowin6 (MITI Non-Linear Model):   0.2428
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5052
     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):  0.247 Pa (0.00185 mm Hg)
      Log Koa (Koawin est  ): 9.015
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22E-005 
           Octanol/air (Koa) model:  0.000254 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000439 
           Mackay model           :  0.000972 
           Octanol/air (Koa) model:  0.0199 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.3710 E-12 cm3/molecule-sec
          Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.029 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.546E+004
          Log Koc:  4.189 
     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 = 3.362 (BCF = 2303)
           log Kow used: 5.28 (estimated)
     Volatilization from Water:
        Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      123.5  hours   (5.147 days)
        Half-Life from Model Lake :       1468  hours   (61.17 days)
     Removal In Wastewater Treatment:
        Total removal:              84.81  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    84.04  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.168           6.06         1000       
       Water     9.07            900          1000       
       Soil      53.3            1.8e+003     1000       
       Sediment  37.5            8.1e+003     0          
         Persistence Time: 1.63e+003 hr

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