ChemSpider 2D Image | isopropyl vinyl ketone | C6H10O

isopropyl vinyl ketone

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID66763

More details:

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

1-Penten-3-one, 4-methyl- [ACD/Index Name]
4-Methyl-1-penten-3-on [German] [ACD/IUPAC Name]
4-Methyl-1-penten-3-one [ACD/IUPAC Name]
4-Méthyl-1-pentén-3-one [French] [ACD/IUPAC Name]
4-Methylpent-1-en-3-one
isopropyl vinyl ketone
1606-47-9 [RN]
1-Penten-3-one,4-methyl-
4-METHYL-1-PENTENE-3-ONE
atoms 7 bonds 6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      680 (estimated with error: 57) NIST Spectra mainlib_950, replib_107142

    • Retention Index (Normal Alkane):

      830 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 1606479; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1093 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 1606479; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 122.3±9.0 °C at 760 mmHg
Vapour Pressure: 14.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 23.4±11.9 °C
Index of Refraction: 1.407
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 146.35
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.44
ACD/KOC (pH 7.4): 146.35
Polar Surface Area: 17 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 120.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8885
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2172.1 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 :   4.61E-005  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.596E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -2.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.045
      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)    :   0.5066
   Biowin6 (MITI Non-Linear Model):   0.6342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1014
 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):  4.88E+003 Pa (36.6 mm Hg)
  Log Koa (Koawin est  ): 4.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-010 
       Octanol/air (Koa) model:  2.72E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.22E-008 
       Mackay model           :  4.92E-008 
       Octanol/air (Koa) model:  2.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1858 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.57E-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 = 0.314 (BCF = 2.061)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.66  hours
    Half-Life from Model Lake :        243  hours   (10.12 days)

 Removal In Wastewater Treatment:
    Total removal:               4.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                2.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            9.23         1000       
   Water     41.4            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 310 hr

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