ChemSpider 2D Image | (1Z,3E,7E)-1,7-Dimethyl-1,3,7-cyclodecatriene | C12H18

(1Z,3E,7E)-1,7-Dimethyl-1,3,7-cyclodecatriene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID4518667

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,3E,7E)-1,7-Dimethyl-1,3,7-cyclodecatrien [German] [ACD/IUPAC Name]
(1Z,3E,7E)-1,7-Dimethyl-1,3,7-cyclodecatriene [ACD/IUPAC Name]
(1Z,3E,7E)-1,7-Diméthyl-1,3,7-cyclodécatriène [French] [ACD/IUPAC Name]
1,3,7-Cyclodecatriene, 1,7-dimethyl-, (1Z,3E,7E)- [ACD/Index Name]
1,3,7-Cyclodecatriene, 1,7-dimethyl-, (Z,E,E,)-
1,7-Dimethyl-1,3,7-cyclodecatriene
Pregeijerene

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1325 (estimated with error: 39) NIST Spectra mainlib_107024

    • Retention Index (Normal Alkane):

      1285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 6 min; CAS no: 20082171; Active phase: BP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Kiran, S.R.; Devi, P.S.; Reddy, K.J., Bioactivity of essential oils and sesquiterpenes of Chloroxylon swietenia DC against Helicoverpa armigera, Current Science, 93(4), 2007, 544-548., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 6 min; CAS no: 20082171; Active phase: BP-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Kiran, S.R.; Bhavani, K.; Devi, P.S.; Rao, B.R.R.; Reddy, K.J., Composition and alrvicidal activity of leaves and stem essential oils of Chloroxylon swietenia DC against Aedes aegypti and Anopheles stephensi, Biores. Technol., 97, 2006, 2481-2484.) NIST Spectra nist ri
      1260 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 20 min; Start time: 1 min; CAS no: 20082171; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khanavi, M.; Ghasemian, L.; Motlagh, E.H.; Hadjiakhoondi, A.; Shafiee, A., Chemical composition of the essential oils of Marrubium parviflorum Fisch. & C.A. Mey. and Marrubium vulgare L. from Iran, Flavour Fragr. J., 20, 2005, 324-326.) NIST Spectra nist ri
      1284 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 240 C; CAS no: 20082171; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the essential oils from the aerial parts of Pimpinella anagodendron Bolle and Pimpinella rupicola Svent., two endemic species to the Canary Islands, Spain, J. Chromatogr. A, 1095, 2005, 180-184.) NIST Spectra nist ri
      1277 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 20082171; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; de Paz, P.L.P.; Vallejo, C.G.; Pala-Paul, J.; Inigo, A., Chemical composition of the essential oils from the roots, fruits, leaves and stems of Pimpinella cumbrae link growing in the Canary Islands (Spain), Flavour Fragr. J., 17, 2002, 468-471.) NIST Spectra nist ri
      1286 (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: 40 C; End T: 260 C; Start time: 5 min; CAS no: 20082171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Askari, F.; Sefidkon, F., Essential oil composition of Pimpinella affinis Ledeb. from two localities in Iran, Flavour Fragr. J., 21, 2006, 754-756.) NIST Spectra nist ri
      1594 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 20082171; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Ozek, T.; Kirimer, N.; Can Baser, K.H.; Bedir, E.; Khan, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella species gathered from Central and Northern Turkey, J. Chromatogr. A, 1117, 2006, 194-205., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 20082171; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Baser K.H.C.; Mincsovics E.; Khan S.I.; Jacob M.R.; Wedge D.E., Characterization of volatile constituents of Scaligeria tripartita and studies on the antifungal activity against phytopathogenic fungi, J. Chromatogr. B, 850, 2007, 221-229., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min=>220C(10min)=>1C/min=>240C; CAS no: 20082171; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Kirimer, N.; Baser, K.H.C.; Bedir, E.; Khand, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella aurea, Pimpinella corymbosa, Pimpinella peregrina and Pimpinella puberula gathered from Eastern and Southern Turkey, J. Chromatogr. A, 1097, 2005, 192-198.) NIST Spectra nist ri

    • Retention Index (Linear):

      1288 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 20082171; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Maccioni, S.; Baldini, R.; Luigi Cioni, P.; Tebano, M.; Flamini, G., In vivo volatiles emission and essential oils from different organs and pollen of Cistus albidus from Caprione (Eastern Liguria, Italy), Flavour Fragr. J., 22, 2007, 61-65.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 241.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.9±0.8 kJ/mol
Flash Point: 83.6±15.2 °C
Index of Refraction: 1.474
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2192.20
ACD/KOC (pH 5.5): 8570.35
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2192.20
ACD/KOC (pH 7.4): 8570.35
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 193.3±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3269
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-001  atm-m3/mole
   Group Method:   2.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.512E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  1.364  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.2573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0972
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6245
     BioHC Half-Life (days)     :   4.2124

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 4.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  4.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  3.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.7673 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.331 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   143.000000 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.540 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 3.604 (BCF = 4018)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.329  hours
    Half-Life from Model Lake :      121.3  hours   (5.055 days)

 Removal In Wastewater Treatment:
    Total removal:              94.88  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    71.71  percent
    Total to Air:               22.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0171          0.159        1000       
   Water     9.45            360          1000       
   Soil      55.1            720          1000       
   Sediment  35.4            3.24e+003    0          
     Persistence Time: 611 hr

Click to predict properties on the Chemicalize site


Advertisement