ChemSpider 2D Image | 3-Methylene-2-octanone | C9H16O

3-Methylene-2-octanone

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID56030

More details:

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

1VY5&U1 [WLN]
264-448-0 [EINECS]
2-Octanone, 3-methylene- [ACD/Index Name]
2-Pentyl-1-buten-3-one
3-Methylen-2-octanon [German] [ACD/IUPAC Name]
3-Methylene-2-octanone [ACD/IUPAC Name]
3-Méthylène-2-octanone [French] [ACD/IUPAC Name]
3-Methyleneoctan-2-one [ACD/IUPAC Name]
3-Methylideneoctan-2-one [ACD/IUPAC Name]
63759-55-7 [RN]
More...

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

U0DN158008 [DBID]
FEMA No. 3725 [DBID]
UNII:U0DN158008 [DBID]
UNII-U0DN158008 [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: 198.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 71.6±11.9 °C
Index of Refraction: 1.426
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.15
ACD/KOC (pH 5.5): 1754.91
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 239.15
ACD/KOC (pH 7.4): 1754.91
Polar Surface Area: 17 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  268.1
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.524 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 :   1.27E-004  atm-m3/mole
   Group Method:   4.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.7549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0758
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  181 Pa (1.36 mm Hg)
  Log Koa (Koawin est  ): 5.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-007 
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  3.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6530 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.22
      Log Koc:  1.865 

 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 = 1.548 (BCF = 35.35)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000415 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.879  hours
    Half-Life from Model Lake :      130.7  hours   (5.446 days)

 Removal In Wastewater Treatment:
    Total removal:              19.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.50  percent
    Total to Air:               15.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           3.2          1000       
   Water     21.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.306           3.24e+003    0          
     Persistence Time: 358 hr

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