2-Cyclohexylphenol C12H16O structure – Flashcards

Flashcard maker : Chad Lipe

Molecular Formula C12H16O
Average mass 176.255 Da
Density 1.0±0.1 g/cm3
Boiling Point 238.5±9.0 °C at 760 mmHg
Flash Point 113.8±8.2 °C
Molar Refractivity 54.0±0.3 cm3
Polarizability 21.4±0.5 10-24cm3
Surface Tension 41.3±3.0 dyne/cm
Molar Volume 169.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      56 °C TCI C0732
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      56 °C TCI
      56 °C TCI C0732
  • Gas Chromatography
    • Retention Index (Kovats):

      1575 (estimated with error: 70) NIST Spectra mainlib_231686, replib_7102, replib_151254

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

Density: 1.0±0.1 g/cm3
Boiling Point: 238.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 113.8±8.2 °C
Index of Refraction: 1.552
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.65
ACD/KOC (pH 5.5): 2753.19
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.22
ACD/KOC (pH 7.4): 2750.55
Polar Surface Area: 20 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 169.1±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) = 4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 288.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 68.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000502 (Modified Grain method)
 Subcooled liquid VP: 0.0013 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): 43.79
 log Kow used: 4.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 352.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.12E-006 atm-m3/mole
 Group Method: 4.88E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.659E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.33 (KowWin est)
 Log Kaw used: -4.339 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.669
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8341
 Biowin2 (Non-Linear Model) : 0.8799
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7912 (weeks )
 Biowin4 (Primary Survey Model) : 3.5646 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3737
 Biowin6 (MITI Non-Linear Model): 0.4629
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1463
 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): 0.173 Pa (0.0013 mm Hg)
 Log Koa (Koawin est ): 8.669
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73E-005 
 Octanol/air (Koa) model: 0.000115 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000625 
 Mackay model : 0.00138 
 Octanol/air (Koa) model: 0.00908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.2454 E-12 cm3/molecule-sec
 Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.554 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.033E+004
 Log Koc: 4.014 

 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 = 2.634 (BCF = 430.4)
 log Kow used: 4.33 (estimated)

 Volatilization from Water:
 Henry LC: 4.88E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1594 hours (66.42 days)
 Half-Life from Model Lake : 1.75E+004 hours (729.3 days)

 Removal In Wastewater Treatment:
 Total removal: 46.90 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 46.43 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.44 5.11 1000 
 Water 22.4 360 1000 
 Soil 71.3 720 1000 
 Sediment 5.89 3.24e+003 0 
 Persistence Time: 501 hr


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