ChemSpider 2D Image | Iso-E super | C16H26O

Iso-E super

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID97308

More details:

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

1-(1,2,3,4,5,6,7,8-Octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone
1-(2,3,8,8-Tétraméthyl-1,2,3,4,5,6,7,8-octahydro-2-naphtalényl)éthanone [French] [ACD/IUPAC Name]
1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)ethanone [ACD/IUPAC Name]
1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalinyl)ethanon [German] [ACD/IUPAC Name]
1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one [ACD/IUPAC Name]
1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone
1-(2,3,8,8-TETRAMETHYL-1,2,3,4,5,6,7,8-OCTAHYDRONAPHTHALEN-2-YL)ETHANONE, TRANS-(±)-
1961701 [Beilstein]
259-174-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1GD7ODM28Y [DBID]
UNII:1GD7ODM28Y [DBID]
UNII-1GD7ODM28Y [DBID]
54464-57-2,68155-66-8 [DBID]
8L3TU41CCC [DBID]
NCGC00090712-01 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 312.2±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 127.7±19.8 °C
    Index of Refraction: 1.493
    Molar Refractivity: 71.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2260.96
    ACD/KOC (pH 5.5): 8761.91
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2260.96
    ACD/KOC (pH 7.4): 8761.91
    Polar Surface Area: 17 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 32.4±5.0 dyne/cm
    Molar Volume: 246.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00421 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):  1.077
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.150E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -1.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2345  (months      )
   Biowin4 (Primary Survey Model) :   3.1805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3810
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1827
 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):  0.561 Pa (0.00421 mm Hg)
  Log Koa (Koawin est  ): 6.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-006 
       Octanol/air (Koa) model:  1.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2068 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.00031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3221
      Log Koc:  3.508 

 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 = 3.292 (BCF = 1958)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00047 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.469  hours
    Half-Life from Model Lake :      166.2  hours   (6.926 days)

 Removal In Wastewater Treatment:
    Total removal:              83.48  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    80.41  percent
    Total to Air:                2.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.016           0.444        1000       
   Water     5.23            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  23.5            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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