ChemSpider 2D Image | (6R,10R)-6,10,14-Trimethyl-2-pentadecanone | C18H36O

(6R,10R)-6,10,14-Trimethyl-2-pentadecanone

  • Molecular FormulaC18H36O
  • Average mass268.478 Da
  • Monoisotopic mass268.276611 Da
  • ChemSpider ID1415268

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,10R)-6,10,14-Trimethyl-2-pentadecanon [German] [ACD/IUPAC Name]
(6R,10R)-6,10,14-Trimethyl-2-pentadecanone [ACD/IUPAC Name]
(6R,10R)-6,10,14-Triméthyl-2-pentadécanone [French] [ACD/IUPAC Name]
2-Pentadecanone, 6,10,14-trimethyl-, (6R,10R)- [ACD/Index Name]
(+)-Phytone
(6R,10R)-6,10,14-trimethylpentadecan-2-one
16825-16-4 [RN]
502-69-2 [RN]
57760-55-1 [RN]
PHYTONE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 316.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 95.1±12.6 °C
Index of Refraction: 1.440
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 52960.99
ACD/KOC (pH 5.5): 83750.97
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 52960.99
ACD/KOC (pH 7.4): 83750.97
Polar Surface Area: 17 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 323.9±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Modified Grain method)
    Subcooled liquid VP: 0.00222 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):  0.02335
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-003  atm-m3/mole
   Group Method:   1.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -0.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6266
   Biowin2 (Non-Linear Model)     :   0.2215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3259
   Biowin6 (MITI Non-Linear Model):   0.3255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2173
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 7.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2607 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.304E+004
      Log Koc:  4.115 

 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 = 3.121 (BCF = 1323)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.0123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.75  hours
    Half-Life from Model Lake :      156.5  hours   (6.52 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.11  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           10.6         1000       
   Water     2.16            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.2            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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