ChemSpider 2D Image | 3-Acetyl-6-hexyl-7-hydroxy-chromen-2-one | C17H20O4

3-Acetyl-6-hexyl-7-hydroxy-chromen-2-one

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID4611097

More details:

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

2H-1-Benzopyran-2-one, 3-acetyl-6-hexyl-7-hydroxy- [ACD/Index Name]
3-Acetyl-6-hexyl-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Acetyl-6-hexyl-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-Acétyl-6-hexyl-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Acetyl-6-hexyl-7-hydroxy-chromen-2-one
220327-44-6 [RN]
3-acetyl-6-hexyl-7-hydroxychromen-2-one
MFCD00488330 [MDL number]

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

BAS 01020406 [DBID]
EU-0034165 [DBID]
ZINC01901251 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 184.0±23.6 °C
    Index of Refraction: 1.561
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1157.71
    ACD/KOC (pH 5.5): 5421.82
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 933.68
    ACD/KOC (pH 7.4): 4372.65
    Polar Surface Area: 64 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 243.6±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 9.54E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  80.86
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0702
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9596  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5454
   Biowin6 (MITI Non-Linear Model):   0.4677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0623
 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):  1.27E-005 Pa (9.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  8.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6891 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2493
      Log Koc:  3.397 

 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 = 1.851 (BCF = 70.92)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.153E+008  hours   (2.98E+007 days)
    Half-Life from Model Lake : 7.803E+009  hours   (3.251E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000298        2.03         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.496           3.24e+003    0          
     Persistence Time: 781 hr

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