ChemSpider 2D Image | 2,2,6-Trimethyl-3-heptyne | C10H18

2,2,6-Trimethyl-3-heptyne

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID461277

More details:

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

2,2,6-Trimethyl-3-heptin [German] [ACD/IUPAC Name]
2,2,6-Trimethyl-3-heptyne [ACD/IUPAC Name]
2,2,6-Triméthyl-3-heptyne [French] [ACD/IUPAC Name]
3-Heptyne, 2,2,6-trimethyl
3-Heptyne, 2,2,6-trimethyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 144.1±8.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.5±0.8 kJ/mol
Flash Point: 31.0±12.6 °C
Index of Refraction: 1.435
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 483.16
ACD/KOC (pH 5.5): 2903.18
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 483.16
ACD/KOC (pH 7.4): 2903.18
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 177.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.745
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.566 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]:  2.408E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  0.382  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4978
   Biowin2 (Non-Linear Model)     :   0.3368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.3453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0373
     BioHC Half-Life (days)     :  10.8957

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  771 Pa (5.78 mm Hg)
  Log Koa (Koawin est  ): 3.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-009 
       Octanol/air (Koa) model:  2.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-007 
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  1.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3714 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.091 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): 2.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  937.2
      Log Koc:  2.972 

 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 = 2.651 (BCF = 448.1)
       log Kow used: 4.35 (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:              96.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    29.43  percent
    Total to Air:               67.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             8.17         1000       
   Water     22              900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 354 hr

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