ChemSpider 2D Image | 1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanol | C16H24O

1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanol

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID14017708

More details:

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

1-(5,5,8,8-Tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)éthanol [French] [ACD/IUPAC Name]
1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanol [ACD/IUPAC Name]
1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)ethanol [German] [ACD/IUPAC Name]
2-Naphthalenemethanol, 5,6,7,8-tetrahydro-α,5,5,8,8-pentamethyl- [ACD/Index Name]
[69251-25-8] [RN]
1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-ol
1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
2-Naphthalenemethanol, 5,6,7,8-tetrahydro-a,5,5,8,8-pentamethyl-
5,6,7,8-Tetrahydro-a,5,5,8,8-pentamethyl-2-naphthalene methanol
69251-25-8 [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 318.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 116.5±15.1 °C
    Index of Refraction: 1.508
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4692.61
    ACD/KOC (pH 5.5): 14777.18
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4692.61
    ACD/KOC (pH 7.4): 14777.18
    Polar Surface Area: 20 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 244.2±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-006  (Modified Grain method)
    Subcooled liquid VP: 3.49E-005 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):  3.467
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.759E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4278
   Biowin2 (Non-Linear Model)     :   0.0679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.2337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5907
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.0824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8189 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1656
      Log Koc:  3.219 

 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 = 2.654 (BCF = 450.6)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1054  hours   (43.92 days)
    Half-Life from Model Lake : 1.163E+004  hours   (484.4 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.39  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       0.273           11.2         1000       
   Water     9.72            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  34              8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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