ChemSpider 2D Image | 2-Methyl-1-penten-3-one | C6H10O

2-Methyl-1-penten-3-one

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID30379

More details:






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

2-Methyl-1-penten-3-one [ACD/IUPAC Name]
1-Penten-3-one, 2-methyl- [ACD/Index Name]
25044-01-3 [RN]
2-Methyl-1-penten-3-on [German] [ACD/IUPAC Name]
2-Méthyl-1-pentén-3-one [French] [ACD/IUPAC Name]
2-Methylpent-1-en-3-one
Ethyl isopropenyl ketone
Isopropenyl ethyl ketone
UN317OP2QX
UNII-UN317OP2QX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:UN317OP2QX [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      721 (estimated with error: 57) NIST Spectra mainlib_149725, replib_46252
      1068 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 25044013; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tatsuka, K.; Suekane, S.; Sakai, Y.; Sumitani, H., Volatile constituents of kiwi fruit flowers: simultaneous distillation and extraction versus headspace sampling, J. Agric. Food Chem., 38, 1990, 2176-2180.) NIST Spectra nist ri
    • Retention Index (Linear):

      748 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 350 C; End time: 10 min; Start time: 2 min; CAS no: 25044013; Active phase: RH-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hashizume M.; Gordon M.H.; Mottram D.S., Light-induced off-flavor development in cloudy apple juice, J. Agric. Food Chem., 55(22), 2007, 9177-9182.) NIST Spectra nist ri
      1069 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 25044013; Active phase: HP-Innowax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hashizume M.; Gordon M.H.; Mottram D.S., Light-induced off-flavor development in cloudy apple juice, J. Agric. Food Chem., 55(22), 2007, 9177-9182.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 118.5±0.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 28.2±11.9 °C
Index of Refraction: 1.407
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.13
ACD/KOC (pH 5.5): 298.49
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.13
ACD/KOC (pH 7.4): 298.49
Polar Surface Area: 17 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 119.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -69.5 deg C
    BP  (exp database):  118.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6885
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2130.1 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 :   5.44E-005  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.751E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -2.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7077
   Biowin2 (Non-Linear Model)     :   0.7617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6005
   Biowin6 (MITI Non-Linear Model):   0.7410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1640
 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):  2.51E+003 Pa (18.8 mm Hg)
  Log Koa (Koawin est  ): 4.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-009 
       Octanol/air (Koa) model:  3.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-008 
       Mackay model           :  9.57E-008 
       Octanol/air (Koa) model:  2.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6269 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.95E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.67
      Log Koc:  1.067 

 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 = 0.414 (BCF = 2.594)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.727  hours
    Half-Life from Model Lake :      145.5  hours   (6.064 days)

 Removal In Wastewater Treatment:
    Total removal:               7.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                5.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            4.41         1000       
   Water     41.9            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0972          3.24e+003    0          
     Persistence Time: 251 hr




                    

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