ChemSpider 2D Image | (2E)-2-Methyl-6-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-heptenal | C15H18O3

(2E)-2-Methyl-6-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-heptenal

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID9531959

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-6-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-heptenal [ACD/IUPAC Name]
(2E)-2-Methyl-6-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-heptenal [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-6-(4-méthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)-2-hepténal [French] [ACD/IUPAC Name]
2-Heptenal, 2-methyl-6-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (2E)- [ACD/Index Name]
(2E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal
1,4-Dioxo-2,5,10-bisabolatrien-12-al
Glandulone A

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 382.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 163.0±20.0 °C
Index of Refraction: 1.518
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.63
ACD/KOC (pH 5.5): 364.65
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.63
ACD/KOC (pH 7.4): 364.65
Polar Surface Area: 51 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 227.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-006  (Modified Grain method)
    Subcooled liquid VP: 3.48E-005 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):  60.72
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -9.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9286
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6942
   Biowin6 (MITI Non-Linear Model):   0.6745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3983
 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):  0.00464 Pa (3.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.0492 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1019 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.458000 E-17 cm3/molecule-sec
      Half-Life =     0.331 Days (at 7E11 mol/cm3)
      Half-Life =      7.954 Hrs
   Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.42
      Log Koc:  1.422 

 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 = 1.654 (BCF = 45.1)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+008  hours   (4.58E+006 days)
    Half-Life from Model Lake : 1.199E+009  hours   (4.996E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       6.54e-005       2.44         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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