ChemSpider 2D Image | 2-Methyl-1-octen-3-yne | C9H14

2-Methyl-1-octen-3-yne

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID123688

More details:

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

17603-76-8 [RN]
1-Octen-3-yne, 2-methyl- [ACD/Index Name]
2-Methyl-1-octen-3-in [German] [ACD/IUPAC Name]
2-Methyl-1-octen-3-yne [ACD/IUPAC Name]
2-Méthyl-1-octén-3-yne [French] [ACD/IUPAC Name]
2-Methyl-1-octene-3-yne
2-methyloct-1-en-3-yne
2-Methyl-oct-1-en-3-yne
MFCD00041648
octen-3-yne, 2-methyl-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      900 (estimated with error: 39) NIST Spectra mainlib_342440, replib_144477

    • Retention Index (Normal Alkane):

      981 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 17603768; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 161.9±9.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.8 kJ/mol
Flash Point: 40.4±12.9 °C
Index of Refraction: 1.445
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.14
ACD/KOC (pH 5.5): 1817.47
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.14
ACD/KOC (pH 7.4): 1817.47
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 155.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.74
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.712E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  0.287  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5100
   Biowin6 (MITI Non-Linear Model):   0.5943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4819
     BioHC Half-Life (days)     :   3.0334

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  600 Pa (4.5 mm Hg)
  Log Koa (Koawin est  ): 3.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-009 
       Octanol/air (Koa) model:  1.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-007 
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  9.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7840 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.4
      Log Koc:  2.894 

 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 = 2.354 (BCF = 225.7)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.0474 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.142  hours
    Half-Life from Model Lake :      105.2  hours   (4.381 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.52  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    17.07  percent
    Total to Air:               78.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            2.46         1000       
   Water     34.1            360          1000       
   Soil      60.5            720          1000       
   Sediment  4.07            3.24e+003    0          
     Persistence Time: 180 hr

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