ChemSpider 2D Image | JBR4O01DB2 | C6H10O

JBR4O01DB2

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID4516728
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Methyl-3-penten-2-on [German] [ACD/IUPAC Name]
(3E)-3-Methyl-3-penten-2-one [ACD/IUPAC Name]
(3E)-3-Méthyl-3-pentén-2-one [French] [ACD/IUPAC Name]
(3E)-3-Methylpent-3-en-2-one
209-283-7 [EINECS]
2UY1&V1 [WLN]
3-METHYL-3-PENTEN-2-ONE, (3E)-
3-Methyl-3-pentene-2-one
3-methylpent-3-en-2-one
3-Penten-2-one, 3-methyl- [ACD/Index Name]
More...

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

68567_FLUKA [DBID]
NSC 75836 [DBID]
ZINC02036684 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar L13548
      26-37 Alfa Aesar L13548
      3 Alfa Aesar L13548
      Flammable/Irritant/Air Sensitive/Store under Argon SynQuest 2317-1-02
      H226-H315-H319-H335 Alfa Aesar L13548
      IRRITANT Alfa Aesar L13548
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L13548
      Warning Alfa Aesar L13548
  • Gas Chromatography
    • Retention Index (Kovats):

      739 (estimated with error: 57) NIST Spectra mainlib_951, replib_153190
    • Retention Index (Normal Alkane):

      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 565628; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      811.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 565628; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri
      1211.1 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 10C/min =>60C=> 3C/min =>200C (15min); CAS no: 565628; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Diaz, P.; Ibanez, E.; Senorans, F.J.; Reglero, G., Truffle aroma characterization by headspace solid-phase microextraction, J. Chromatogr. A, 1017, 2003, 207-214.) 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: 138.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 30.2±11.9 °C
Index of Refraction: 1.418
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 110.83
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.04
ACD/KOC (pH 7.4): 110.83
Polar Surface Area: 17 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 118.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8035
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4554.3 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 :   6.42E-005  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -2.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.951
      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)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.6485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  2.39E+003 Pa (17.9 mm Hg)
  Log Koa (Koawin est  ): 3.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  2.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5840 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.963125 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.378 Hrs
   Fraction sorbed to airborne particulates (phi): 7.3E-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 = 0.353 (BCF = 2.257)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.851  hours
    Half-Life from Model Lake :      168.7  hours   (7.03 days)

 Removal In Wastewater Treatment:
    Total removal:               6.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                4.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.268           0.969        1000       
   Water     42.4            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0949          3.24e+003    0          
     Persistence Time: 268 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form