ChemSpider 2D Image | (4E)-4-Hexen-1-yn-3-one | C6H6O

(4E)-4-Hexen-1-yn-3-one

  • Molecular FormulaC6H6O
  • Average mass94.111 Da
  • Monoisotopic mass94.041862 Da
  • ChemSpider ID4938699
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-Hexen-1-in-3-on [German] [ACD/IUPAC Name]
(4E)-4-Hexen-1-yn-3-one [ACD/IUPAC Name]
(4E)-4-Hexén-1-yn-3-one [French] [ACD/IUPAC Name]
4-Hexen-1-yn-3-one, (4E)- [ACD/Index Name]
13061-80-8 [RN]
250582-78-6 [RN]
3-01-00-03063 [Beilstein]
4-Hexen-1-yn-3-one [ACD/Index Name] [ACD/IUPAC Name]
4-Hexene-1-yne-3-one

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

BRN 1739154 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 125.1±23.0 °C at 760 mmHg
Vapour Pressure: 12.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 36.9±19.6 °C
Index of Refraction: 1.456
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 113.16
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 113.16
Polar Surface Area: 17 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 102.1±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.198e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5210.5 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 :   1.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.7719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5627
   Biowin6 (MITI Non-Linear Model):   0.6723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2176
 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):  1.28E+003 Pa (9.6 mm Hg)
  Log Koa (Koawin est  ): 3.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-009 
       Octanol/air (Koa) model:  1.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.47E-008 
       Mackay model           :  1.87E-007 
       Octanol/air (Koa) model:  1.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3260 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.9860 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.36E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.25  hours   (2.136 days)
    Half-Life from Model Lake :      640.5  hours   (26.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            9.28         1000       
   Water     46.8            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 324 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.198e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5210.5 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 :   1.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.7719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5627
   Biowin6 (MITI Non-Linear Model):   0.6723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2176
 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):  1.28E+003 Pa (9.6 mm Hg)
  Log Koa (Koawin est  ): 3.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-009 
       Octanol/air (Koa) model:  1.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.47E-008 
       Mackay model           :  1.87E-007 
       Octanol/air (Koa) model:  1.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3260 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.9860 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.36E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.25  hours   (2.136 days)
    Half-Life from Model Lake :      640.5  hours   (26.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            9.28         1000       
   Water     46.8            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 324 hr




                    

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