ChemSpider 2D Image | 5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarbaldehyde | C15H20O

5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarbaldehyde

  • Molecular FormulaC15H20O
  • Average mass216.319 Da
  • Monoisotopic mass216.151413 Da
  • ChemSpider ID8596316

More details:

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

2-Naphthalenecarboxaldehyde, 5,6,7,8-tetrahydro-5,5,8,8-tetramethyl- [ACD/Index Name]
5,5,8,8-Tétraméthyl-5,6,7,8-tétrahydro-2-naphtalènecarbaldéhyde [French] [ACD/IUPAC Name]
5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarbaldehyde [ACD/IUPAC Name]
5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalincarbaldehyd [German] [ACD/IUPAC Name]
5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
92654-79-0 [RN]
[92654-79-0] [RN]
5,5,8,8-Tetramethyl-6,7-dihydronaphthalene-2-carbaldehyde
5,6,7,8-tetrahydro-5,5,8,8-tetramethylnaphthalene-
5,6,7,8-tetrahydro-5,5,8,8-tetramethylnaphthalene-2-carboxaldehyde
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: 309.6±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: 118.9±11.1 °C
    Index of Refraction: 1.521
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3841.53
    ACD/KOC (pH 5.5): 12805.07
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3841.53
    ACD/KOC (pH 7.4): 12805.07
    Polar Surface Area: 17 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 224.8±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000583  (Modified Grain method)
    Subcooled liquid VP: 0.00223 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):  4.156
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.993E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -2.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5613
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6749
   Biowin6 (MITI Non-Linear Model):   0.6127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4887
 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):  0.297 Pa (0.00223 mm Hg)
  Log Koa (Koawin est  ): 6.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000364 
       Mackay model           :  0.000807 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5217 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.304600 E-17 cm3/molecule-sec
      Half-Life =     3.762 Days (at 7E11 mol/cm3)
      Half-Life =     90.295 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1328
      Log Koc:  3.123 

 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 = 2.850 (BCF = 708.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.596  hours
    Half-Life from Model Lake :      195.3  hours   (8.137 days)

 Removal In Wastewater Treatment:
    Total removal:              63.31  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    60.00  percent
    Total to Air:                2.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.1             1.72         1000       
   Water     10.7            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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