ChemSpider 2D Image | Gyrinal | C14H18O3


  • Molecular FormulaC14H18O3
  • Average mass234.291 Da
  • Monoisotopic mass234.125595 Da
  • ChemSpider ID4947737
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E,9E)-3,7-Dimethyl-8,11-dioxo-2,6,9-dodecatrienal [ACD/IUPAC Name]
(2E,6E,9E)-3,7-Dimethyl-8,11-dioxo-2,6,9-dodecatrienal [German] [ACD/IUPAC Name]
(2E,6E,9E)-3,7-Diméthyl-8,11-dioxo-2,6,9-dodécatriénal [French] [ACD/IUPAC Name]
2,6,9-Dodecatrienal, 3,7-dimethyl-8,11-dioxo-, (2E,6E,9E)- [ACD/Index Name]
Gyrinal [Wiki]
36518-11-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 415.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 179.9±23.9 °C
Index of Refraction: 1.490
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.00
ACD/KOC (pH 5.5): 167.76
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.00
ACD/KOC (pH 7.4): 167.76
Polar Surface Area: 51 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 231.6±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  143.8
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  525.41 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 :   2.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9343
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7868
   Biowin6 (MITI Non-Linear Model):   0.7692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3060
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 11.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2766 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.6706 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.319 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.288 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.813000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.049250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.121 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.039 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.62
      Log Koc:  1.165 

 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 = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.948E+007  hours   (1.645E+006 days)
    Half-Life from Model Lake : 4.307E+008  hours   (1.795E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.000181        1.43         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr


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