ChemSpider 2D Image | 5-Hexen-3-one | C6H10O

5-Hexen-3-one

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID124446

More details:

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

5-Hexen-3-on [German] [ACD/IUPAC Name]
5-Hexen-3-one [ACD/Index Name] [ACD/IUPAC Name]
5-Hexén-3-one [French] [ACD/IUPAC Name]
24253-30-3 [RN]
5-hexadien-3-one
MFCD00130236

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

Density: 0.8±0.1 g/cm3
Boiling Point: 120.6±9.0 °C at 760 mmHg
Vapour Pressure: 15.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 25.0±5.6 °C
Index of Refraction: 1.409
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 88.61
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 88.61
Polar Surface Area: 17 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 119.8±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.356e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11454 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 :   8.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -2.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.552
      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)    :   0.6557
   Biowin6 (MITI Non-Linear Model):   0.8160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1960
 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):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 3.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  8.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2314 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.64
      Log Koc:  1.135 

 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 = 0.148 (BCF = 1.408)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.724  hours
    Half-Life from Model Lake :      167.3  hours   (6.972 days)

 Removal In Wastewater Treatment:
    Total removal:               6.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                4.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             6.51         1000       
   Water     45.5            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 254 hr

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