ChemSpider 2D Image | (4aS,5S)-1,1,4a-Trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)decahydronaphthalene | C20H32

(4aS,5S)-1,1,4a-Trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)decahydronaphthalene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID4937735
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(4aS,5S)-1,1,4a-Trimethyl-6-methylen-5-(3-methylen-4-penten-1-yl)decahydronaphthalin [German] [ACD/IUPAC Name]
(4aS,5S)-1,1,4a-Triméthyl-6-méthylène-5-(3-méthylène-4-pentén-1-yl)décahydronaphtalène [French] [ACD/IUPAC Name]
(4aS,5S)-1,1,4a-Trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)decahydronaphthalene [ACD/IUPAC Name]
Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)-, (4aS,5S)- [ACD/Index Name]
Labda-8(20),13(16),14-triene
Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-pentenyl)-, [4aS-(4aα,5α,8aβ)]-
  • Gas Chromatography
    • Retention Index (Kovats):

      1933 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 511024; Active phase: SE-30; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri
      2233 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 170 C; CAS no: 511024; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri
      2259 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 190 C; CAS no: 511024; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Perry, N.B.; Weavers, R.T., Kovats indices of diterpene hydrocarbons on fused-silica capillary columns, J. Chromatogr., 284, 1984, 478-481.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1935 (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: 511024; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Essential oil composition of the different parts of Eryngium bourgatii Gouan from Spain, J. Chromatogr. A, 1074, 2005, 235-239.) NIST Spectra nist ri
      1942 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 511024; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Pala-Paul, J.; Inigo, A.; Lopez, G., The volatile oil composition of the berries of Juniperus macrocarpa Sibth. and Sm., gathered in Spain, J. Essent. Oil Res., 17, 2005, 61-63.) NIST Spectra nist ri
      1931 (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: 280 C; End time: 30 min; CAS no: 511024; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maronigiu, B.; Piras, A.; Porcedda, S.; Tuveri, E., Extraction of Santalum album and Boswellia carterii Birdw. volatile oil by supercritical carbon dioxide: influence of some process parameters, Flavour Fragr. J., 21, 2006, 718-724.) NIST Spectra nist ri
    • Retention Index (Linear):

      1964 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 511024; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) 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: 337.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.8±0.8 kJ/mol
Flash Point: 152.2±13.6 °C
Index of Refraction: 1.493
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.71
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 198833.72
ACD/KOC (pH 5.5): 215891.09
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 198833.72
ACD/KOC (pH 7.4): 215891.09
Polar Surface Area: 0 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 307.6±5.0 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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000503  (Modified Grain method)
    Subcooled liquid VP: 0.00185 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002378
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.584E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  1.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0549
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7144
     BioHC Half-Life (days)     : 518.1414

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 6.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  1.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.000128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.8098 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.600000 E-17 cm3/molecule-sec
      Half-Life =     0.441 Days (at 7E11 mol/cm3)
      Half-Life =     10.578 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.745E+005
      Log Koc:  5.573 

 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 = 2.634 (BCF = 430.4)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.46 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment:
    Total removal:              94.42  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    91.08  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0133          1.3          1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.5            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement