ChemSpider 2D Image | 4-Methyl-1-hexyne | C7H12

4-Methyl-1-hexyne

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID461265

More details:






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

1-Hexyne, 4-methyl
1-Hexyne, 4-methyl- [ACD/Index Name]
4-Methyl-1-hexin [German] [ACD/IUPAC Name]
4-Methyl-1-hexyne [ACD/IUPAC Name]
4-Méthyl-1-hexyne [French] [ACD/IUPAC Name]
1-Hexyne, 4-methyl- (7CI, 9CI)
1-HEXYNE,4-METHYL-
4-METHYLHEX-1-YNE
52713-81-2 [RN]
MFCD00048660
  • Gas Chromatography
    • Retention Index (Kovats):

      659 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 52713812; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 - C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 88.7±8.0 °C at 760 mmHg
Vapour Pressure: 68.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.5±0.8 kJ/mol
Flash Point: -9.0±2.8 °C
Index of Refraction: 1.417
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.70
ACD/KOC (pH 5.5): 536.77
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.70
ACD/KOC (pH 7.4): 536.77
Polar Surface Area: 0 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 128.2±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  64.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  108.7
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-002  atm-m3/mole
   Group Method:   7.39E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  0.310  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.6335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7198
     BioHC Half-Life (days)     :   5.2455

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.29E+003 Pa (62.2 mm Hg)
  Log Koa (Koawin est  ): 2.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-010 
       Octanol/air (Koa) model:  1.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-008 
       Mackay model           :  2.89E-008 
       Octanol/air (Koa) model:  8.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5672 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.213 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): 2.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.559 (BCF = 36.24)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.0739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.008  hours
    Half-Life from Model Lake :      93.23  hours   (3.885 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.67  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:               94.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.3            20.4         1000       
   Water     67.8            360          1000       
   Soil      11              720          1000       
   Sediment  0.995           3.24e+003    0          
     Persistence Time: 90.9 hr




                    

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