ChemSpider 2D Image | 4-phenyl-1-(1-propynyl)cyclohexanol | C15H18O

4-phenyl-1-(1-propynyl)cyclohexanol

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID1013251

More details:

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

4-Phenyl-1-(1-propin-1-yl)cyclohexanol [German] [ACD/IUPAC Name]
4-Phenyl-1-(1-propyn-1-yl)cyclohexanol [ACD/IUPAC Name]
4-Phényl-1-(1-propyn-1-yl)cyclohexanol [French] [ACD/IUPAC Name]
4-phenyl-1-(1-propynyl)cyclohexanol
Cyclohexanol, 4-phenyl-1-(1-propyn-1-yl)- [ACD/Index Name]
4-phenyl-1-prop-1-ynylcyclohexan-1-ol
4-Phenyl-1-prop-1-ynyl-cyclohexanol

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

AD-266/41884783 [DBID]
ZINC00967376 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 157.8±20.9 °C
Index of Refraction: 1.570
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 338.93
ACD/KOC (pH 5.5): 2252.45
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 338.93
ACD/KOC (pH 7.4): 2252.45
Polar Surface Area: 20 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 200.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  46.54
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.47 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 :   5.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -5.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.6499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2528
   Biowin6 (MITI Non-Linear Model):   0.1925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3981
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.0752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3941 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1646
      Log Koc:  3.217 

 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 = 2.374 (BCF = 236.5)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+004  hours   (619 days)
    Half-Life from Model Lake : 1.622E+005  hours   (6758 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.144           5.53         1000       
   Water     14.9            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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