ChemSpider 2D Image | 3-Hexyl-4,8-dimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one | C21H28O4

3-Hexyl-4,8-dimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID2949434

More details:






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

2H-1-Benzopyran-2-one, 3-hexyl-4,8-dimethyl-7-(1-methyl-2-oxopropoxy)- [ACD/Index Name]
3-Hexyl-4,8-dimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-4,8-dimethyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-4,8-diméthyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
374764-43-9 [RN]
3-Hexyl-4,8-dimethyl-7-(1-methyl-2-oxo-propoxy)-chromen-2-one
3-hexyl-4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
3-hexyl-4,8-dimethyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
AC1MW4SG
AGN-PC-0K91ON
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 208.9±28.8 °C
Index of Refraction: 1.515
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6839.44
ACD/KOC (pH 5.5): 19350.79
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6839.44
ACD/KOC (pH 7.4): 19350.79
Polar Surface Area: 53 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 324.0±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  0.124
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17219 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0596
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8352  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.4643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4405
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  0.0718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5439 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5384
      Log Koc:  3.731 

 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 = 3.567 (BCF = 3687)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+004  hours   (1561 days)
    Half-Life from Model Lake : 4.089E+005  hours   (1.704E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.00689         0.283        1000       
   Water     6.92            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  47.7            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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