ChemSpider 2D Image | Celestolide | C17H24O

Celestolide

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID55495

More details:






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

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone
1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethanon [ACD/IUPAC Name]
1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethanon [German] [ACD/IUPAC Name]
1-[1,1-Dimethyl-6-(2-methyl-2-propanyl)-2,3-dihydro-1H-inden-4-yl]ethanone [ACD/IUPAC Name]
1-[1,1-Diméthyl-6-(2-méthyl-2-propanyl)-2,3-dihydro-1H-indén-4-yl]éthanone [ACD/IUPAC Name]
1-[1,1-Diméthyl-6-(2-méthyl-2-propanyl)-2,3-dihydro-1H-indén-4-yl]éthanone [French] [ACD/IUPAC Name]
1-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]ethan-1-one
13171-00-1 [RN]
236-114-4 [EINECS]
4-Acetyl-6-tert-butyl-1,1-dimethyl indan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E1HM68Q21P [DBID]
AI3-28573 [DBID]
FEMA No. 3653 [DBID]
UNII:E1HM68Q21P [DBID]
UNII-E1HM68Q21P [DBID]
ZINC03881431 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1857 (estimated with error: 57) NIST Spectra mainlib_298560, replib_284910
      1705.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 13171001; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1706 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13171001; 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
      1704.1 (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: 13171001; 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
      1709 (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: 13171001; 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
      2145 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 13171001; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 125.5±19.8 °C
Index of Refraction: 1.509
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6436.45
ACD/KOC (pH 5.5): 18527.65
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6436.45
ACD/KOC (pH 7.4): 18527.65
Polar Surface Area: 17 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 255.2±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000705 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):  0.2202
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-005  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -2.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3248
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1376  (months      )
   Biowin4 (Primary Survey Model) :   3.0975  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1344
 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):  0.094 Pa (0.000705 mm Hg)
  Log Koa (Koawin est  ): 8.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-005 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4380 E-12 cm3/molecule-sec
      Half-Life =     1.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4977
      Log Koc:  3.697 

 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 = 3.024 (BCF = 1057)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      131.4  hours   (5.476 days)
    Half-Life from Model Lake :       1565  hours   (65.2 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.298           34.5         1000       
   Water     3.26            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 3.67e+003 hr




                    

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