ChemSpider 2D Image | 3-Hexyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one | C22H28O4

3-Hexyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID2970350

More details:

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

2H-1-Benzopyran-2-one, 3-hexyl-4-methyl-7-[(2-oxocyclohexyl)oxy]- [ACD/Index Name]
3-Hexyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-4-methyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-4-méthyl-7-[(2-oxocyclohexyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-hexyl-4-methyl-7-(2-oxocyclohexyl)oxychromen-2-one
3-hexyl-4-methyl-7-(2-oxocyclohexyloxy)chromen-2-one
3-Hexyl-4-methyl-7-(2-oxo-cyclohexyloxy)-chromen-2-one
3-hexyl-4-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
887862-49-9 [RN]
AC1MVXTH
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 524.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 228.5±30.2 °C
    Index of Refraction: 1.539
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 9020.05
    ACD/KOC (pH 5.5): 23590.05
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 9020.05
    ACD/KOC (pH 7.4): 23590.05
    Polar Surface Area: 53 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 319.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.7997
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5199
   Biowin2 (Non-Linear Model)     :   0.4969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4724
   Biowin6 (MITI Non-Linear Model):   0.1818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6493
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 8.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.000172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.6802 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.243 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    38.272499 E-17 cm3/molecule-sec
      Half-Life =     0.030 Days (at 7E11 mol/cm3)
      Half-Life =     43.118 Min
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1920
      Log Koc:  3.283 

 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 = 2.771 (BCF = 590.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      980.2  hours   (40.84 days)
    Half-Life from Model Lake : 1.085E+004  hours   (452.1 days)

 Removal In Wastewater Treatment:
    Total removal:              56.57  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0375          0.401        1000       
   Water     21.9            360          1000       
   Soil      69.5            720          1000       
   Sediment  8.55            3.24e+003    0          
     Persistence Time: 505 hr

    Click to predict properties on the Chemicalize site


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