ChemSpider 2D Image | 3-(15-Hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-one | C24H44O2

3-(15-Hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-one

  • Molecular FormulaC24H44O2
  • Average mass364.605 Da
  • Monoisotopic mass364.334137 Da
  • ChemSpider ID7974953

More details:

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

2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl- [ACD/Index Name]
3-(15-Hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-(15-Hydroxypentadecyl)-2,4,4-trimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-(15-Hydroxypentadécyl)-2,4,4-triméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
2,4,4-trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
220757-88-0 [RN]
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclohex-2-enone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL378873/
MFCD09832597
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 478.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±6.0 kJ/mol
    Flash Point: 203.1±15.5 °C
    Index of Refraction: 1.474
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.10
    ACD/LogD (pH 5.5): 7.16
    ACD/BCF (pH 5.5): 164118.31
    ACD/KOC (pH 5.5): 188185.52
    ACD/LogD (pH 7.4): 7.16
    ACD/BCF (pH 7.4): 164118.31
    ACD/KOC (pH 7.4): 188185.52
    Polar Surface Area: 37 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 400.3±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) =  8.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-009 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):  0.0007757
       log Kow used: 8.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034301 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 :   2.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.865E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.58  (KowWin est)
  Log Kaw used:  -5.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5556
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7558
   Biowin6 (MITI Non-Linear Model):   0.7703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1538
 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):  5.52E-007 Pa (4.14E-009 mm Hg)
  Log Koa (Koawin est  ): 13.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4919 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.134E+004
      Log Koc:  4.496 

 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 = 1.151 (BCF = 14.16)
       log Kow used: 8.58 (estimated)

 Volatilization from Water:
    Henry LC:  2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5592  hours   (233 days)
    Half-Life from Model Lake : 6.116E+004  hours   (2548 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0185          1.3          1000       
   Water     1.89            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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