ChemSpider 2D Image | MFCD00156733 | C17H24O

MFCD00156733

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID78649

More details:

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

1-(3,5,5,8,8-Pentaméthyl-5,6,7,8-tétrahydro-2-naphtalényl)éthanone [French] [ACD/IUPAC Name]
1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanone [ACD/IUPAC Name]
1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalinyl)ethanon [German] [ACD/IUPAC Name]
1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-ETHANONE
17610-24-1 [RN]
241-585-4 [EINECS]
7-Acetyl-1,1,4,4,6-pentamethyltetralin
Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)- [ACD/Index Name]
MFCD00156733
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 347.6±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 146.3±19.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8406.06
    ACD/KOC (pH 5.5): 22429.21
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8406.06
    ACD/KOC (pH 7.4): 22429.21
    Polar Surface Area: 17 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 260.9±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0003  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  0.6494
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65466 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 :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2702
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2924
   Biowin6 (MITI Non-Linear Model):   0.0952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0888
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 7.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  7.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.000594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2732 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3104
      Log Koc:  3.492 

 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 = 3.441 (BCF = 2759)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.313  hours
    Half-Life from Model Lake :        200  hours   (8.331 days)

 Removal In Wastewater Treatment:
    Total removal:              86.78  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.31  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0185          0.664        1000       
   Water     5.02            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  34              1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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