ChemSpider 2D Image | 4-pentan-2-ylphenol | C11H16O

4-pentan-2-ylphenol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID6903

More details:

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

4-(1-Methylbutyl)phenol
4-(2-Pentanyl)phenol [ACD/IUPAC Name]
4-(2-Pentanyl)phenol [German] [ACD/IUPAC Name]
4-(2-Pentanyl)phénol [French] [ACD/IUPAC Name]
4-pentan-2-ylphenol
94-06-4 [RN]
P-(1-METHYLBUTYL)PHENOL
Phenol, 4- (1-methylbutyl)-
Phenol, 4-(1-methylbutyl)- [ACD/Index Name]
Phenol, p- (1-methylbutyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-26650 [DBID]
NSC7947 [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: 247.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±3.0 kJ/mol
    Flash Point: 119.1±8.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.26
    ACD/KOC (pH 5.5): 1540.01
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.92
    ACD/KOC (pH 7.4): 1537.44
    Polar Surface Area: 20 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 170.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00514  (Modified Grain method)
    Subcooled liquid VP: 0.00859 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):  105.1
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   3.01E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4105
   Biowin6 (MITI Non-Linear Model):   0.4783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3466
 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):  1.15 Pa (0.00859 mm Hg)
  Log Koa (Koawin est  ): 8.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-006 
       Octanol/air (Koa) model:  2.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.46E-005 
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.00222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5278 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4717
      Log Koc:  3.674 

 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 = 2.342 (BCF = 219.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      250.6  hours   (10.44 days)
    Half-Life from Model Lake :       2841  hours   (118.4 days)

 Removal In Wastewater Treatment:
    Total removal:              27.94  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.51  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.528           5.64         1000       
   Water     23.7            360          1000       
   Soil      73.1            720          1000       
   Sediment  2.71            3.24e+003    0          
     Persistence Time: 475 hr

    Click to predict properties on the Chemicalize site


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