ChemSpider 2D Image | 1,6-HEPTADIYNE | C7H8

1,6-HEPTADIYNE

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID298788

More details:



Featured data source



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

1,6-Heptadiin [German] [ACD/IUPAC Name]
1,6-Heptadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
1,6-HEPTADIYNE [ACD/Index Name] [ACD/IUPAC Name]
hepta-1,6-diyne
1,6-HEPTADIYNE, 98%
219-253-5 [EINECS]
2396-63-6 [RN]
4-01-00-01121 [Beilstein]
MFCD00014925 [MDL number]
WLN: 1UU5UU1

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

407437_ALDRICH [DBID]
BRN 1731756 [DBID]
NSC 353895 [DBID]
NSC353895 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar A11318
      11-65 Alfa Aesar A11318
      16-29-33-62 Alfa Aesar A11318
      3 Alfa Aesar A11318
      Danger Alfa Aesar A11318
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A11318
      H225-H304 Alfa Aesar A11318
      Nov-65 Alfa Aesar A11318
      P210-P243-P301+P330+P331-P315 Alfa Aesar A11318
  • Gas Chromatography
    • Retention Index (Kovats):

      713 (estimated with error: 39) NIST Spectra mainlib_118158, replib_19592, replib_60911
      663 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 2396636; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      664 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 2396636; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 2396636; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 2396636; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) 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: 112.2±13.0 °C at 760 mmHg
Vapour Pressure: 25.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.6±0.8 kJ/mol
Flash Point: 6.8±4.1 °C
Index of Refraction: 1.452
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.08
ACD/KOC (pH 5.5): 242.75
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.08
ACD/KOC (pH 7.4): 242.75
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 111.6±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -85 deg C
    BP  (exp database):  112 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  439.8
       log Kow used: 2.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1650 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.73 mg/L
    Wat Sol (Exper. database match) =  1650.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-003  atm-m3/mole
   Group Method:   1.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.250E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -0.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5863
   Biowin6 (MITI Non-Linear Model):   0.7603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6890
     BioHC Half-Life (days)     :   4.8861

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31E+003 Pa (24.8 mm Hg)
  Log Koa (Koawin est  ): 2.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-010 
       Octanol/air (Koa) model:  1.69E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-008 
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7107 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.247 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.022 (BCF = 10.51)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.335  hours
    Half-Life from Model Lake :      95.05  hours   (3.961 days)

 Removal In Wastewater Treatment:
    Total removal:              40.47  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:               38.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.94            14.4         1000       
   Water     42.7            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 158 hr




                    

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