ChemSpider 2D Image | 1-(trans-1-Hydroxy-4-phenylcyclohexyl)ethanone | C14H18O2

1-(trans-1-Hydroxy-4-phenylcyclohexyl)ethanone

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID19993452
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-(trans-1-Hydroxy-4-phenylcyclohexyl)ethanon [German] [ACD/IUPAC Name]
1-(trans-1-Hydroxy-4-phenylcyclohexyl)ethanone [ACD/IUPAC Name]
1-(trans-1-Hydroxy-4-phénylcyclohexyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(trans-1-hydroxy-4-phenylcyclohexyl)- [ACD/Index Name]
29161-95-3 [RN]
trans-1-acetyl-4-phenylcyclohexanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 152.6±20.5 °C
Index of Refraction: 1.550
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.96
ACD/KOC (pH 5.5): 387.20
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.96
ACD/KOC (pH 7.4): 387.20
Polar Surface Area: 37 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 197.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  264.1
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.3284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7900
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 7.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  6.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.00051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5899 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.62
      Log Koc:  1.906 

 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 = 1.675 (BCF = 47.31)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        767  hours   (31.96 days)
    Half-Life from Model Lake :       8492  hours   (353.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.49  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.476           13.1         1000       
   Water     18.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.51            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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