ChemSpider 2D Image | 6-Methyl-3,5-heptadien-2-one | C8H12O

6-Methyl-3,5-heptadien-2-one

  • Molecular FormulaC8H12O
  • Average mass124.180 Da
  • Monoisotopic mass124.088814 Da
  • ChemSpider ID10435776

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-6-Methyl-3,5-heptadien-2-on [German] [ACD/IUPAC Name]
(3Z)-6-Methyl-3,5-heptadien-2-one [ACD/IUPAC Name]
(3Z)-6-Méthyl-3,5-heptadién-2-one [French] [ACD/IUPAC Name]
(3Z)-6-Methylhepta-3,5-dien-2-one
3,5-Heptadien-2-one, 6-methyl-, (3Z)- [ACD/Index Name]
6-Methyl-3,5-heptadien-2-one [ACD/IUPAC Name]
2-methyl-2,4-heptadien-6-one
2-Methylhepta-2,4-dien-6-one
6-methyl-(E)-3,5-heptadien-2-one
6-Methyl-3,5-heptadiene-2-one
More...

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: 0.9±0.1 g/cm3
Boiling Point: 193.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 68.6±11.9 °C
Index of Refraction: 1.453
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.58
ACD/KOC (pH 5.5): 475.46
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.58
ACD/KOC (pH 7.4): 475.46
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 144.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1454
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1075 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 :   8.10E-005  atm-m3/mole
   Group Method:   8.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -2.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6953
   Biowin2 (Non-Linear Model)     :   0.6883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4802
   Biowin6 (MITI Non-Linear Model):   0.4795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0151
 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):  244 Pa (1.83 mm Hg)
  Log Koa (Koawin est  ): 4.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-008 
       Octanol/air (Koa) model:  1.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-007 
       Mackay model           :  9.84E-007 
       Octanol/air (Koa) model:  8.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.3740 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.400749 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.860 Min
   Fraction sorbed to airborne particulates (phi): 7.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.12
      Log Koc:  1.570 

 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 = 0.944 (BCF = 8.794)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       76.3  hours   (3.179 days)
    Half-Life from Model Lake :      925.8  hours   (38.58 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0311          0.248        1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 412 hr

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