ChemSpider 2D Image | 2,2,7-Trimethyl-3-octyne | C11H20

2,2,7-Trimethyl-3-octyne

  • Molecular FormulaC11H20
  • Average mass152.277 Da
  • Monoisotopic mass152.156494 Da
  • ChemSpider ID37814

More details:

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

2,2,7-Trimethyl-3-octin [German] [ACD/IUPAC Name]
2,2,7-Trimethyl-3-octyne [ACD/IUPAC Name]
2,2,7-Triméthyl-3-octyne [French] [ACD/IUPAC Name]
3-Octyne, 2,2,7-trimethyl- [ACD/Index Name]
55402-13-6 [RN]
MFCD18972399

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

Density: 0.8±0.1 g/cm3
Boiling Point: 166.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.6±0.8 kJ/mol
Flash Point: 45.2±12.6 °C
Index of Refraction: 1.439
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1143.88
ACD/KOC (pH 5.5): 5380.08
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1143.88
ACD/KOC (pH 7.4): 5380.08
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 193.8±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.573
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  0.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.3509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0099
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1037
     BioHC Half-Life (days)     :  12.6957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  289 Pa (2.17 mm Hg)
  Log Koa (Koawin est  ): 4.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-008 
       Octanol/air (Koa) model:  5.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-007 
       Mackay model           :  8.29E-007 
       Octanol/air (Koa) model:  4.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7845 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 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): 6.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1729
      Log Koc:  3.238 

 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 = 3.029 (BCF = 1070)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0781 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.268  hours
    Half-Life from Model Lake :      117.3  hours   (4.888 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.87  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    45.99  percent
    Total to Air:               51.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            7.82         1000       
   Water     12.9            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 600 hr

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