ChemSpider 2D Image | Farnesylacetone | C18H30O

Farnesylacetone

  • Molecular FormulaC18H30O
  • Average mass262.430 Da
  • Monoisotopic mass262.229675 Da
  • ChemSpider ID55150

More details:






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

212-097-9 [EINECS]
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl- [ACD/Index Name]
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-on [German] [ACD/IUPAC Name]
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one [ACD/IUPAC Name]
6,10,14-Triméthyl-5,9,13-pentadécatrién-2-one [French] [ACD/IUPAC Name]
6,10,14-Trimethylpentadeca-5,9,13-trien-2-one
762-29-8 [RN]
Farnesylacetone
MFCD00036517 [MDL number]
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1781239 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 372.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 140.4±8.9 °C
Index of Refraction: 1.474
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10665.64
ACD/KOC (pH 5.5): 26596.37
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10665.64
ACD/KOC (pH 7.4): 26596.37
Polar Surface Area: 17 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 303.0±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000608  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04178
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-003  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6294
   Biowin2 (Non-Linear Model)     :   0.2367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3662
   Biowin6 (MITI Non-Linear Model):   0.1888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0183
 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):  0.0811 Pa (0.000608 mm Hg)
  Log Koa (Koawin est  ): 7.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  7.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00133 
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  0.000565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.4455 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.476 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00214 (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 = 4.424 (BCF = 2.657e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.364  hours
    Half-Life from Model Lake :        238  hours   (9.916 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00309         0.174        1000       
   Water     2.41            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.82e+003 hr




                    

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