ChemSpider 2D Image | 5-[(1R,2R)-2-Hydroxy-2,6,6-trimethylcyclohexyl]-3-methylene-2-pentanone | C15H26O2

5-[(1R,2R)-2-Hydroxy-2,6,6-trimethylcyclohexyl]-3-methylene-2-pentanone

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID9228884
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Pentanone, 5-[(1R,2R)-2-hydroxy-2,6,6-trimethylcyclohexyl]-3-methylene- [ACD/Index Name]
5-[(1R,2R)-2-Hydroxy-2,6,6-trimethylcyclohexyl]-3-methylen-2-pentanon [German] [ACD/IUPAC Name]
5-[(1R,2R)-2-Hydroxy-2,6,6-trimethylcyclohexyl]-3-methylene-2-pentanone [ACD/IUPAC Name]
5-[(1R,2R)-2-Hydroxy-2,6,6-triméthylcyclohexyl]-3-méthylène-2-pentanone [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.2±6.0 kJ/mol
Flash Point: 143.3±13.0 °C
Index of Refraction: 1.464
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.27
ACD/KOC (pH 5.5): 1605.94
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.27
ACD/KOC (pH 7.4): 1605.94
Polar Surface Area: 37 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 255.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  34.46
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.822 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   6.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2730
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2257  (months      )
   Biowin4 (Primary Survey Model) :   3.1747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4404
   Biowin6 (MITI Non-Linear Model):   0.2404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9582
 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):  0.00803 Pa (6.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.00524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2599 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.66
      Log Koc:  1.933 

 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 = 2.375 (BCF = 237.2)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.341E+005  hours   (5588 days)
    Half-Life from Model Lake : 1.463E+006  hours   (6.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0221          2.65         1000       
   Water     10              1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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