ChemSpider 2D Image | 2-(P-T-BUTYLPHENOXY)CYCLOHEXANOL | C16H24O2

2-(P-T-BUTYLPHENOXY)CYCLOHEXANOL

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID15225

More details:






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

2-(4-tert-Butylphenoxy)cyclohexanol
2-(P-T-BUTYLPHENOXY)CYCLOHEXANOL
2-(P-TERT-BUTYLPHENOXY)CYCLOHEXANOL
2-[4-(2-Methyl-2-propanyl)phenoxy]cyclohexanol [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]cyclohexanol [German] [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phénoxy]cyclohexanol [French] [ACD/IUPAC Name]
217-732-3 [EINECS]
Cyclohexanol, 2-(4-(1,1-dimethylethyl)phenoxy)-
Cyclohexanol, 2-(p-tert-butylphenoxy)-
Cyclohexanol, 2-[4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
More...

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

D498ND4OQG [DBID]
HSDB 5860 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.0±0.1 g/cm3
Boiling Point: 365.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 150.7±22.1 °C
Index of Refraction: 1.529
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.25
ACD/KOC (pH 5.5): 4597.15
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.25
ACD/KOC (pH 7.4): 4597.15
Polar Surface Area: 29 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 239.6±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  7.356
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-008  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.376E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -5.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7360
   Biowin2 (Non-Linear Model)     :   0.7549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.3335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2090
 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):  0.001 Pa (7.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.00562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0974 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2679 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  916.7
      Log Koc:  2.962 

 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 = 2.930 (BCF = 851.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4962  hours   (206.8 days)
    Half-Life from Model Lake : 5.427E+004  hours   (2261 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.134           4.26         1000       
   Water     13.4            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement