ChemSpider 2D Image | Acetyl hexamethyl tetralin | C18H26O

Acetyl hexamethyl tetralin

  • Molecular FormulaC18H26O
  • Average mass258.398 Da
  • Monoisotopic mass258.198364 Da
  • ChemSpider ID80719

More details:

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

Acetyl hexamethyl tetralin
1-(3,5,5,6,8,8-Hexaméthyl-5,6,7,8-tétrahydro-2-naphtalényl)éthanone [French] [ACD/IUPAC Name]
1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanone [ACD/IUPAC Name]
1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-2-naphthalinyl)ethanon [German] [ACD/IUPAC Name]
1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)ethanone
1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone
1,2,3,4-Tetrahydro-1,1,3,4,4,6-hexamethyl-7-naphthyl methyl ketone
1506-02-1 [RN]
244-240-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 19550 [DBID]
AI3-28517 [DBID]
NSC19550 [DBID]
W526401_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1959 (estimated with error: 57) NIST Spectra mainlib_298561, replib_285565

    • Retention Index (Normal Alkane):

      1849 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 21145777; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 21145777; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1842.4 (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: 21145777; 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
      1843.2 (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: 21145777; 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
      2373 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 21145777; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 21145777; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 356.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 149.9±19.8 °C
Index of Refraction: 1.490
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13834.29
ACD/KOC (pH 5.5): 32039.44
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13834.29
ACD/KOC (pH 7.4): 32039.44
Polar Surface Area: 17 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 280.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00016  (Modified Grain method)
    Subcooled liquid VP: 0.000955 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):  0.2388
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20955 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]:  2.278E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -1.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2635
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1814  (months      )
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0089
 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):  0.127 Pa (0.000955 mm Hg)
  Log Koa (Koawin est  ): 7.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  1.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00085 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  0.00118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.9625 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.390500 E-17 cm3/molecule-sec
      Half-Life =     0.080 Days (at 7E11 mol/cm3)
      Half-Life =      1.911 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5195
      Log Koc:  3.716 

 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 = 3.762 (BCF = 5785)
       log Kow used: 5.80 (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:              91.16  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.02  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0138          0.661        1000       
   Water     3.34            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  48.8            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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