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ChemSpider 2D Image | 6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-indanone | C15H20O2

6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-indanone

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID118943

More details:

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

Pterosin Z
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl- [ACD/Index Name]
2,3-Dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-indanon [German] [ACD/IUPAC Name]
6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-indanone [ACD/IUPAC Name]
6-(2-Hydroxyéthyl)-2,2,5,7-tétraméthyl-1-indanone [French] [ACD/IUPAC Name]
[34169-69-2] [RN]
34169-69-2 [RN]
3534-82-5 [RN]
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 394.2±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 168.4±20.2 °C
    Index of Refraction: 1.547
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 193.69
    ACD/KOC (pH 5.5): 1509.11
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 193.69
    ACD/KOC (pH 7.4): 1509.11
    Polar Surface Area: 37 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 216.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 2.22E-006 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):  73.37
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.833E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8373
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.2707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9730
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6462 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.4
      Log Koc:  2.047 

 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 = 0.619 (BCF = 4.157)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+006  hours   (6.773E+004 days)
    Half-Life from Model Lake : 1.773E+007  hours   (7.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00558         5.62         1000       
   Water     11.5            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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