Found 1989 results

Search term: MF = 'C_{17}H_{26}O'
ChemSpider 2D Image | 2-Cyclohexyl-6-isobutyl-4-methylphenol | C17H26O

2-Cyclohexyl-6-isobutyl-4-methylphenol

  • Molecular FormulaC17H26O
  • Average mass246.388 Da
  • Monoisotopic mass246.198364 Da
  • ChemSpider ID2289033

More details:

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

298-901-9 [EINECS]
2-Cyclohexyl-4-methyl-6-(2-methylpropyl)phenol
2-Cyclohexyl-6-isobutyl-4-methylphenol [ACD/IUPAC Name]
2-Cyclohexyl-6-isobutyl-4-methylphenol [German] [ACD/IUPAC Name]
2-Cyclohexyl-6-isobutyl-4-méthylphénol [French] [ACD/IUPAC Name]
93840-38-1 [RN]
Phenol, 2-cyclohexyl-4-methyl-6-(2-methylpropyl)- [ACD/Index Name]
2-cyclohexyl-6-isobutyl-p-cresol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 314.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 141.8±8.9 °C
Index of Refraction: 1.529
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4881.02
ACD/KOC (pH 5.5): 15199.46
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4878.27
ACD/KOC (pH 7.4): 15190.88
Polar Surface Area: 20 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 251.6±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-006  (Modified Grain method)
    Subcooled liquid VP: 4.17E-005 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):  0.14
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-006  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -3.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9101
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0846
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7740
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8044 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+005
      Log Koc:  5.183 

 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 = 4.555 (BCF = 3.586e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      443.4  hours   (18.48 days)
    Half-Life from Model Lake :       4969  hours   (207.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.105           7.38         1000       
   Water     2.27            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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