ChemSpider 2D Image | Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,Z)- | C13H20

Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,Z)-

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID4520530

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-[(2E)-2-Buten-1-yliden]-1,5,5-trimethylcyclohexen [German] [ACD/IUPAC Name]
(6Z)-6-[(2E)-2-Buten-1-ylidene]-1,5,5-trimethylcyclohexene [ACD/IUPAC Name]
(6Z)-6-[(2E)-2-Butén-1-ylidène]-1,5,5-triméthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-
Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (E,Z)-
Cyclohexene, 6-(2-butenylidene)-1,5,5-trimethyl-, (Z,E)-
Cyclohexene, 6-[(2E)-2-buten-1-ylidene]-1,5,5-trimethyl-, (6Z)- [ACD/Index Name]
(6E,8E)-4,6,8-Megastigmatriene
(6Z)-6-[(2E)-2-Butenylidene]-1,5,5-trimethyl-1-cyclohexene
(6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1317 (estimated with error: 39) NIST Spectra mainlib_69821, mainlib_69823, mainlib_69824

    • Retention Index (Normal Alkane):

      1329 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 51468861; Active phase: HP-5; Data type: Normal alkane RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) NIST Spectra nist ri

    • Retention Index (Linear):

      1360 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 51468861; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) NIST Spectra nist ri
      1568 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 51468861; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S., Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments, J. Agric. Food Chem., 53, 2005, 7837-7843.) 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: 237.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.6±0.8 kJ/mol
Flash Point: 85.2±13.0 °C
Index of Refraction: 1.527
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2935.58
ACD/KOC (pH 5.5): 10562.58
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2935.58
ACD/KOC (pH 7.4): 10562.58
Polar Surface Area: 0 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 200.0±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.133
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  1.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5881
   Biowin2 (Non-Linear Model)     :   0.6515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8958  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.1824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9277
     BioHC Half-Life (days)     :   8.4672

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 4.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  9.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  7.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.1084 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 278.5684 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.302 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.645 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.791248 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    47.433 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.670 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7153
      Log Koc:  3.854 

 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 = 3.897 (BCF = 7881)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.612 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.356  hours
    Half-Life from Model Lake :      126.1  hours   (5.255 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.36  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    60.94  percent
    Total to Air:               38.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0429          0.43         1000       
   Water     7.74            360          1000       
   Soil      38.2            720          1000       
   Sediment  54              3.24e+003    0          
     Persistence Time: 707 hr

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