ChemSpider 2D Image | Di-t-butylacetylene | C10H18

Di-t-butylacetylene

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID123676

More details:

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

17530-24-4 [RN]
2,2,5,5-Tetramethyl-3-hexin [German] [ACD/IUPAC Name]
2,2,5,5-Tetramethyl-3-hexyne [ACD/IUPAC Name]
2,2,5,5-Tétraméthyl-3-hexyne [French] [ACD/IUPAC Name]
2,2,5,5-Tetramethylhex-3-yne
3-Hexyne, 2,2,5,5-tetramethyl- [ACD/Index Name]
3-Hexyne,2,2,5,5-tetramethyl-
Di-t-butylacetylene
(tert-C4H9)C.$.C(tert-C4H9)
2,2,5,5-Tetramethyl-2-hexyne
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 132.9±8.0 °C at 760 mmHg
Vapour Pressure: 10.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.5±0.8 kJ/mol
Flash Point: 24.2±12.6 °C
Index of Refraction: 1.436
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.80
ACD/KOC (pH 5.5): 2652.12
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.80
ACD/KOC (pH 7.4): 2652.12
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 177.0±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.109
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.297E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  0.382  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3139
   Biowin2 (Non-Linear Model)     :   0.0831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4385
   Biowin6 (MITI Non-Linear Model):   0.3656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2575
     BioHC Half-Life (days)     :  18.0928

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.14E+003 Pa (8.57 mm Hg)
  Log Koa (Koawin est  ): 3.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-009 
       Octanol/air (Koa) model:  2.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.48E-008 
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  1.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0037 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.583 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): 1.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 2.622 (BCF = 419.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.0589 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.212  hours
    Half-Life from Model Lake :      111.8  hours   (4.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    27.99  percent
    Total to Air:               68.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            9.16         1000       
   Water     23.2            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 336 hr

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