ChemSpider 2D Image | 2-Hydroxy-2,6,6-trimethylcyclohexanone | C9H16O2

2-Hydroxy-2,6,6-trimethylcyclohexanone

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID91353

More details:

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

1861570 [Beilstein]
2-Hydroxy-2,6,6-trimethylcyclohexanon [German] [ACD/IUPAC Name]
2-Hydroxy-2,6,6-trimethylcyclohexanone [ACD/IUPAC Name]
2-Hydroxy-2,6,6-triméthylcyclohexanone [French] [ACD/IUPAC Name]
7500-42-7 [RN]
Cyclohexanone, 2-hydroxy-2,6,6-trimethyl- [ACD/Index Name]
L6VTJ BQ B1 F1 F1 [WLN]
2-hydroxy-2,6,6-trimethylcyclohexan-1-one
MFCD19301087 [MDL number]
UNII-MH0UUM21K0

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

MH0UUM21K0 [DBID]
UNII:MH0UUM21K0 [DBID]
NSC 401666 [DBID]
NSC401666 [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: 233.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.6±6.0 kJ/mol
Flash Point: 94.8±18.0 °C
Index of Refraction: 1.465
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 124.68
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.95
ACD/KOC (pH 7.4): 124.68
Polar Surface Area: 37 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 156.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00321  (Modified Grain method)
    Subcooled liquid VP: 0.00553 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):  6304
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4953.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -3.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3121
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5608
   Biowin6 (MITI Non-Linear Model):   0.6023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8230
 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):  0.737 Pa (0.00553 mm Hg)
  Log Koa (Koawin est  ): 4.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-006 
       Octanol/air (Koa) model:  2.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  1.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1050 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.709 (BCF = 5.118)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.41  hours   (1.684 days)
    Half-Life from Model Lake :      545.6  hours   (22.73 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            21.2         1000       
   Water     34.3            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 674 hr

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