ChemSpider 2D Image | (5E)-2,8,10,10-Tetramethyl-5-undecen-4-one | C15H28O

(5E)-2,8,10,10-Tetramethyl-5-undecen-4-one

  • Molecular FormulaC15H28O
  • Average mass224.382 Da
  • Monoisotopic mass224.214020 Da
  • ChemSpider ID4731431

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2,8,10,10-Tetramethyl-5-undecen-4-on [German] [ACD/IUPAC Name]
(5E)-2,8,10,10-Tetramethyl-5-undecen-4-one [ACD/IUPAC Name]
(5E)-2,8,10,10-Tétraméthyl-5-undécén-4-one [French] [ACD/IUPAC Name]
(5E)-2,8,10,10-Tetramethylundec-5-en-4-one
5-Undecen-4-one, 2,8,10,10-tetramethyl-, (5E)- [ACD/Index Name]
(E)-2,8,10,10-tetramethylundec-5-en-4-one
300803-86-5 [RN]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 295.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±3.0 kJ/mol
    Flash Point: 142.8±4.2 °C
    Index of Refraction: 1.447
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1903.21
    ACD/KOC (pH 5.5): 7745.57
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1903.21
    ACD/KOC (pH 7.4): 7745.57
    Polar Surface Area: 17 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 27.2±3.0 dyne/cm
    Molar Volume: 267.7±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0244  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6901
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64311 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 :   6.96E-004  atm-m3/mole
   Group Method:   8.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -1.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4636
   Biowin2 (Non-Linear Model)     :   0.0868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2917
   Biowin6 (MITI Non-Linear Model):   0.1889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7682
 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):  3.27 Pa (0.0245 mm Hg)
  Log Koa (Koawin est  ): 7.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-007 
       Octanol/air (Koa) model:  2.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-005 
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.000204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6882 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.5282 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.954 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1608
      Log Koc:  3.206 

 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 = 3.515 (BCF = 3272)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.516  hours
    Half-Life from Model Lake :      153.1  hours   (6.377 days)

 Removal In Wastewater Treatment:
    Total removal:              88.50  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    85.50  percent
    Total to Air:                2.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.161           3.62         1000       
   Water     5.71            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  34.4            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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