ChemSpider 2D Image | 4-Hexen-3-one | C6H10O

4-Hexen-3-one

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID16323

More details:






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

219-681-2 [EINECS]
4-Hexen-3-on [German] [ACD/IUPAC Name]
4-Hexen-3-one [ACD/Index Name] [ACD/IUPAC Name]
4-Hexén-3-one [French] [ACD/IUPAC Name]
Hex-4-en-3-one
(E)-hex-4-en-3-one
2497-21-4 [RN]
4-HEXEN-3-ONE|HEX-4-EN-3-ONE
MFCD00010631 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 138.5±0.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 34.4±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 83.68
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 83.68
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 118.3±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  138.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8974
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2771.2 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:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -2.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.963
      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):  1.05E+003 Pa (7.86 mm Hg)
  Log Koa (Koawin est  ): 3.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-009 
       Octanol/air (Koa) model:  2.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-007 
       Mackay model           :  2.29E-007 
       Octanol/air (Koa) model:  1.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1269 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.9669 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.462 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.177 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.66E-007 (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 = 0.310 (BCF = 2.043)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.54  hours   (1.314 days)
    Half-Life from Model Lake :      427.1  hours   (17.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            2.3          1000       
   Water     41.4            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0905          3.24e+003    0          
     Persistence Time: 335 hr




                    

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