ChemSpider 2D Image | 1-Ethynyl-4-(2-methyl-2-propanyl)cyclohexane | C12H20

1-Ethynyl-4-(2-methyl-2-propanyl)cyclohexane

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID8662637

More details:

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

1-Ethinyl-4-(2-methyl-2-propanyl)cyclohexan [German] [ACD/IUPAC Name]
1-Ethynyl-4-(2-methyl-2-propanyl)cyclohexane [ACD/IUPAC Name]
1-Éthynyl-4-(2-méthyl-2-propanyl)cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-(1,1-dimethylethyl)-4-ethynyl- [ACD/Index Name]
1565550-13-1 [RN]
1-tert-butyl-4-ethynylcyclohexane
MFCD26913191

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

Density: 0.8±0.1 g/cm3
Boiling Point: 199.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.8±0.8 kJ/mol
Flash Point: 65.7±12.3 °C
Index of Refraction: 1.460
Molar Refractivity: 53.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3457.05
ACD/KOC (pH 5.5): 11874.07
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3457.05
ACD/KOC (pH 7.4): 11874.07
Polar Surface Area: 0 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 29.3±5.0 dyne/cm
Molar Volume: 194.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.628  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8503
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  0.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4854
   Biowin2 (Non-Linear Model)     :   0.2597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3960
   Biowin6 (MITI Non-Linear Model):   0.2549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2831
     BioHC Half-Life (days)     :  19.1930

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  76.8 Pa (0.576 mm Hg)
  Log Koa (Koawin est  ): 4.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-008 
       Octanol/air (Koa) model:  8.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.12E-006 
       Octanol/air (Koa) model:  6.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6991 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.516 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): 2.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 3.221 (BCF = 1664)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0907 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.316  hours
    Half-Life from Model Lake :      121.8  hours   (5.076 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.17  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    52.50  percent
    Total to Air:               45.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            13           1000       
   Water     9.77            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  27.1            8.1e+003     0          
     Persistence Time: 782 hr

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