ChemSpider 2D Image | 1-Ethynyl-2,2,6-trimethylcyclohexanol | C11H18O

1-Ethynyl-2,2,6-trimethylcyclohexanol

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID104815

More details:

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

1-Ethinyl-2,2,6-trimethylcyclohexanol [German] [ACD/IUPAC Name]
1-ethynyl-2,2,6-trimethylcyclohexan-1-ol
1-Ethynyl-2,2,6-trimethylcyclohexanol [ACD/IUPAC Name]
1-Éthynyl-2,2,6-triméthylcyclohexanol [French] [ACD/IUPAC Name]
26005-41-4 [RN]
Cyclohexanol, 1-ethynyl-2,2,6-trimethyl- [ACD/Index Name]
MFCD00798600 [MDL number]
1-Ethynyl-2,2,6-trimethyl cyclohexanol
1-ethynyl-2,2,6-trimethylcyclohexanol, (e)+(z)
1-ETHYNYL-2,2,6-TRIMETHYLCYCLOHEXANOL, MIXTURE OF TWO GEOMETRICAL ISOMERS
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 214.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.4±6.0 kJ/mol
Flash Point: 86.1±11.7 °C
Index of Refraction: 1.484
Molar Refractivity: 50.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.95
ACD/KOC (pH 5.5): 1070.91
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.95
ACD/KOC (pH 7.4): 1070.91
Polar Surface Area: 20 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 175.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00864  (Modified Grain method)
    Subcooled liquid VP: 0.013 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):  467.6
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  734.27 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 :   2.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -3.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3005
   Biowin2 (Non-Linear Model)     :   0.0574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4256
   Biowin6 (MITI Non-Linear Model):   0.3020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3917
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 7.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  3.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9485 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.127 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): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.07
      Log Koc:  1.996 

 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 = 1.686 (BCF = 48.55)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      303.3  hours   (12.64 days)
    Half-Life from Model Lake :       3417  hours   (142.4 days)

 Removal In Wastewater Treatment:
    Total removal:               6.76  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.486           12.2         1000       
   Water     19              900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.541           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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