ChemSpider 2D Image | (S)-5-methyl-2-hepten-4-one | C8H14O

(S)-5-methyl-2-hepten-4-one

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID5884923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E,5S)-5-Methyl-2-hepten-4-on [German] [ACD/IUPAC Name]
(2E,5S)-5-Methyl-2-hepten-4-one [ACD/IUPAC Name]
(2E,5S)-5-Méthyl-2-heptén-4-one [French] [ACD/IUPAC Name]
(S)-5-methyl-2-hepten-4-one
122440-59-9 [RN]
2-Hepten-4-one, 5-methyl-, (2E,5S)- [ACD/Index Name]
Filbertone [Trade name]
(E,5S)-5-methylhept-2-en-4-one
(e,s)-5-methylhept-2-en-4-one
102322-83-8 [RN]
More...

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

Z91CSH86RZ [DBID]
UNII:Z91CSH86RZ [DBID]
ZINC05225966 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 173.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 62.7±4.2 °C
Index of Refraction: 1.430
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.48
ACD/KOC (pH 5.5): 235.76
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.48
ACD/KOC (pH 7.4): 235.76
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 151.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1208
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  503.57 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 :   9.58E-005  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.114E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -2.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4668
   Biowin6 (MITI Non-Linear Model):   0.5401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0814
 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):  455 Pa (3.41 mm Hg)
  Log Koa (Koawin est  ): 4.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-009 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-007 
       Mackay model           :  5.28E-007 
       Octanol/air (Koa) model:  8.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0259 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.8659 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.010 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): 3.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.59
      Log Koc:  1.619 

 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 = 1.010 (BCF = 10.23)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.35  hours
    Half-Life from Model Lake :      228.9  hours   (9.539 days)

 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                3.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           4.12         1000       
   Water     28.5            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.131           3.24e+003    0          
     Persistence Time: 380 hr

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