ChemSpider 2D Image | Traseolide | C18H26O

Traseolide

  • Molecular FormulaC18H26O
  • Average mass258.398 Da
  • Monoisotopic mass258.198364 Da
  • ChemSpider ID82799

More details:






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

1-(3-Isopropyl-1,1,2,6-tetramethyl-2,3-dihydro-1H-inden-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(3-Isopropyl-1,1,2,6-tetramethyl-2,3-dihydro-1H-inden-5-yl)ethanone [ACD/IUPAC Name]
1-(3-Isopropyl-1,1,2,6-tétraméthyl-2,3-dihydro-1H-indén-5-yl)éthanone [French] [ACD/IUPAC Name]
268-799-0 [EINECS]
5-acetyl-1,1,2,6-tetramethyl-3-isopropylindane
ETHANONE, 1-(2,3-DIHYDRO-1,1,2,6-TETRAMETHYL-3-(1-METHYLETHYL)-1H-INDEN-5-YL)-,
Ethanone, 1-(2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)-, trans-
Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]- [ACD/Index Name]
trans-1-(2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)ethanone
Traseolide
More...

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

CHEBI:63781 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1900 (estimated with error: 57) NIST Spectra mainlib_298559
    • Retention Index (Normal Alkane):

      1829.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (2 min) ^ 10 0C -> 250 0C ^ 20 0C/min -> 280 0C (2.5 min); CAS no: 68140487; Active phase: VA-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Llompart, M.; Garcia-Jares, C.; Salgado, C.; Polo, M.; Cela, R., Determination of musk compounds in sewage treatment plant sludge samples by solid-phase microextraction, J. Chromatogr. A, 999, 2003, 185-193.) NIST Spectra nist ri
      1829.9 (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: 10 K/min; Start T: 90 C; End T: 300 C; End time: 10 min; CAS no: 68140487; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Osemwengie, L.I.; Steinberg, S., Closed-loop stripping analysis of synthetic musk compounds from fish tissues with measurement by gas chromatography-mass spectrometry with selected-ion monitoring, J. Chromatogr. A, 993, 2003, 1-15.) 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: 350.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 146.3±19.8 °C
Index of Refraction: 1.498
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9903.80
ACD/KOC (pH 5.5): 25222.29
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9903.80
ACD/KOC (pH 7.4): 25222.29
Polar Surface Area: 17 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 276.8±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000195  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  0.2562
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14874 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.588E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -1.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6810
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 7.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  1.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7574 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.353000 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.791 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5903
      Log Koc:  3.771 

 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 = 3.735 (BCF = 5428)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.303  hours
    Half-Life from Model Lake :      192.6  hours   (8.026 days)

 Removal In Wastewater Treatment:
    Total removal:              90.89  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.72  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0206          0.643        1000       
   Water     4.77            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  48.6            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement