ChemSpider 2D Image | 1731760 | C7H12

1731760

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID16074

More details:






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

1,6-Heptadien [German] [ACD/IUPAC Name]
1,6-Heptadiene [ACD/Index Name] [ACD/IUPAC Name]
1,6-Heptadiène [French] [ACD/IUPAC Name]
1731760
3070-53-9 [RN]
Hepta-1,6-diene
MFCD00008667
[3070-53-9]
1,5-Heptadiene [ACD/Index Name] [ACD/IUPAC Name]
1,6-heptadiene 99%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

258849_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      697 (estimated with error: 39) NIST Spectra mainlib_234007, replib_19644, replib_114419, replib_60674
      677.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 3070539; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      676 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 3070539; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      664.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 70 m; Column type: Capillary; Start T: 70 C; CAS no: 3070539; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Ostrovsky, I.; Leclercq, P.A.; Rijks, J.A., Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 191, 1980, 187-198.) NIST Spectra nist ri
      668.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 200 m; Column type: Capillary; Start T: 70 C; CAS no: 3070539; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Ostrovsky, I.; Leclercq, P.A.; Rijks, J.A., Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 191, 1980, 187-198.) NIST Spectra nist ri
      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: 27 C; CAS no: 3070539; 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: 49 C; CAS no: 3070539; 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
      665 (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: 3070539; 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: 3070539; 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
    • Retention Index (Linear):

      671 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 3070539; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 91.9±10.0 °C at 760 mmHg
Vapour Pressure: 59.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.8±0.8 kJ/mol
Flash Point: -10.0±0.0 °C
Index of Refraction: 1.419
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.95
ACD/KOC (pH 5.5): 1362.69
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.95
ACD/KOC (pH 7.4): 1362.69
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 134.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  58.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -129 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.28
       log Kow used: 3.51 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  44 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.952 mg/L
    Wat Sol (Exper. database match) =  44.00
       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 :   2.24E-001  atm-m3/mole
   Group Method:   2.39E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  0.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.548
      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)    :   0.6114
   Biowin6 (MITI Non-Linear Model):   0.7701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4729
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6491
     BioHC Half-Life (days)     :   4.4580

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.48E+003 Pa (56.1 mm Hg)
  Log Koa (Koawin est  ): 2.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-010 
       Octanol/air (Koa) model:  8.67E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-008 
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  6.94E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3107 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.279 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.33E-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 = 2.000 (BCF = 99.97)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.003  hours
    Half-Life from Model Lake :      93.17  hours   (3.882 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.98  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.08  percent
    Total to Air:               91.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.59            3.26         1000       
   Water     77.6            360          1000       
   Soil      14.3            720          1000       
   Sediment  3.52            3.24e+003    0          
     Persistence Time: 79.1 hr




                    

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