ChemSpider 2D Image | 2,6-Dicyclohexylphenol | C18H26O

2,6-Dicyclohexylphenol

  • Molecular FormulaC18H26O
  • Average mass258.398 Da
  • Monoisotopic mass258.198364 Da
  • ChemSpider ID70901

More details:

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

2,6-Dicyclohexylphenol [ACD/IUPAC Name]
2,6-Dicyclohexylphenol [German] [ACD/IUPAC Name]
2,6-Dicyclohexylphénol [French] [ACD/IUPAC Name]
225-396-4 [EINECS]
4821-19-6 [RN]
Phenol, 2,6-dicyclohexyl- [ACD/Index Name]
2,6-Dicyclohexyl-phenol
2.6-DICYCLOHEXYLPHENOL
80552-60-9 [RN]
MFCD00270756

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

A1808/0076418 [DBID]
NSC 174502 [DBID]
ZINC01060217 [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: 307.1±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 143.0±7.8 °C
    Index of Refraction: 1.551
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8985.55
    ACD/KOC (pH 5.5): 23525.36
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8979.79
    ACD/KOC (pH 7.4): 23510.25
    Polar Surface Area: 20 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 250.3±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.3387
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-006  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -4.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8497
   Biowin2 (Non-Linear Model)     :   0.8025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2100
   Biowin6 (MITI Non-Linear Model):   0.2323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7323
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.0053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4019 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.985E+005
      Log Koc:  5.600 

 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 = 4.148 (BCF = 1.407e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2602  hours   (108.4 days)
    Half-Life from Model Lake : 2.852E+004  hours   (1188 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0593          3.75         1000       
   Water     3.06            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

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