ChemSpider 2D Image | 1,3-CYCLOHEPTADIENE | C7H10

1,3-CYCLOHEPTADIENE

  • Molecular FormulaC7H10
  • Average mass94.154 Da
  • Monoisotopic mass94.078247 Da
  • ChemSpider ID18810

More details:






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

1,3-Cycloheptadien [German] [ACD/IUPAC Name]
1,3-CYCLOHEPTADIENE [ACD/Index Name] [ACD/IUPAC Name]
1,3-Cycloheptadiène [French] [ACD/IUPAC Name]
223-762-8 [EINECS]
Cyclohepta-1,3-diene
[4054-38-0]
1,2,3-Cycloheptatriene [ACD/Index Name] [ACD/IUPAC Name]
4054-38-0 [RN]
6-cycloheptatriene
CYCLOHEPTADIENE
More...

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

157996_ALDRICH [DBID]
28800_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42338]
    • Safety:

      20/21/22 Novochemy [NC-42338]
      20/21/36/37/39 Novochemy [NC-42338]
      GHS07; GHS09 Novochemy [NC-42338]
      H332; H403 Novochemy [NC-42338]
      IRRITANT Matrix Scientific 100001
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42338]
      R52/954 Novochemy [NC-42338]
      Warning Novochemy [NC-42338]
  • Gas Chromatography
    • Retention Index (Kovats):

      804 (estimated with error: 39) NIST Spectra mainlib_164684, replib_237922
      820.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 4054380; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 23(8), 1987, 590-594.) NIST Spectra nist ri
      815 (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: 4054380; 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
      831 (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: 130 C; CAS no: 4054380; 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
      796 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 42.5 C; CAS no: 4054380; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      815 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 4054380; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
    • Retention Index (Linear):

      804 (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: 4054380; 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
      811 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 4054380; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 4054380; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1060 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 4054380; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 4054380; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.5±0.0 °C at 760 mmHg
Vapour Pressure: 18.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.4±0.8 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.480
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.04
ACD/KOC (pH 5.5): 743.45
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.04
ACD/KOC (pH 7.4): 743.45
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 110.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -110.4 deg C
    BP  (exp database):  120.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.71
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-001  atm-m3/mole
   Group Method:   1.58E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  0.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5160
   Biowin6 (MITI Non-Linear Model):   0.6527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1820
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7295
     BioHC Half-Life (days)     :   5.3643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.29E+003 Pa (17.2 mm Hg)
  Log Koa (Koawin est  ): 2.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-009 
       Octanol/air (Koa) model:  9.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-008 
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  7.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.7107 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.6E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 1.792 (BCF = 61.98)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.0158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.026  hours
    Half-Life from Model Lake :      92.56  hours   (3.857 days)

 Removal In Wastewater Treatment:
    Total removal:              86.49  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.68  percent
    Total to Air:               81.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.706           0.902        1000       
   Water     45.5            360          1000       
   Soil      52.6            720          1000       
   Sediment  1.2             3.24e+003    0          
     Persistence Time: 136 hr




                    

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