ChemSpider 2D Image | 1-Cyclohexyl-3-phenyl-2-propyn-1-ol | C15H18O

1-Cyclohexyl-3-phenyl-2-propyn-1-ol

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID9217291

More details:






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

1-Cyclohexyl-3-phenyl-2-propin-1-ol [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-phenyl-2-propyn-1-ol [ACD/IUPAC Name]
1-Cyclohexyl-3-phényl-2-propyn-1-ol [French] [ACD/IUPAC Name]
Cyclohexanemethanol, α-(2-phenylethynyl)- [ACD/Index Name]
130708-23-5 [RN]
176436-85-4 [RN]
1-Cyclohexyl-3-phenyl-prop-2-yn-1-ol
MFCD09037233 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 159.5±16.2 °C
Index of Refraction: 1.569
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 537.25
ACD/KOC (pH 5.5): 3132.28
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 537.24
ACD/KOC (pH 7.4): 3132.28
Polar Surface Area: 20 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 201.1±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  43.22
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9323
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3372
   Biowin6 (MITI Non-Linear Model):   0.2492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0166
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 9.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.00092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.0686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1870 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 1.753 (BCF = 56.59)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+004  hours   (511 days)
    Half-Life from Model Lake : 1.339E+005  hours   (5579 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.351           5.4          1000       
   Water     21.3            360          1000       
   Soil      75.5            720          1000       
   Sediment  2.89            3.24e+003    0          
     Persistence Time: 543 hr




                    

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