ChemSpider 2D Image | (2E,5Z)-6-Ethyl-5,7-dimethyl-2,5-octadien-4-one | C12H20O

(2E,5Z)-6-Ethyl-5,7-dimethyl-2,5-octadien-4-one

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID9312848
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,5Z)-6-Ethyl-5,7-dimethyl-2,5-octadien-4-on [German] [ACD/IUPAC Name]
(2E,5Z)-6-Ethyl-5,7-dimethyl-2,5-octadien-4-one [ACD/IUPAC Name]
(2E,5Z)-6-Éthyl-5,7-diméthyl-2,5-octadién-4-one [French] [ACD/IUPAC Name]
2,5-Octadien-4-one, 6-ethyl-5,7-dimethyl-, (2E,5Z)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 255.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 99.2±13.7 °C
Index of Refraction: 1.457
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.96
ACD/KOC (pH 5.5): 3013.32
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.96
ACD/KOC (pH 7.4): 3013.32
Polar Surface Area: 17 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 210.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.91
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.566 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 :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3067
   Biowin6 (MITI Non-Linear Model):   0.2039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2406
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 6.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  3.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  2.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8878 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.5478 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.628120 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.559 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.7
      Log Koc:  2.587 

 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 = 2.443 (BCF = 277.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.422  hours
    Half-Life from Model Lake :      171.7  hours   (7.156 days)

 Removal In Wastewater Treatment:
    Total removal:              38.46  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    32.45  percent
    Total to Air:                5.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0694          0.498        1000       
   Water     18.8            360          1000       
   Soil      78.3            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 438 hr




                    

Click to predict properties on the Chemicalize site






Advertisement