ChemSpider 2D Image | Methyl 2-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}decanoate | C27H32O7

Methyl 2-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}decanoate

  • Molecular FormulaC27H32O7
  • Average mass468.539 Da
  • Monoisotopic mass468.214813 Da
  • ChemSpider ID8497847

More details:

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

2-{[5-Hydroxy-3-(4-méthoxyphényl)-4-oxo-4H-chromén-7-yl]oxy}décanoate de méthyle [French] [ACD/IUPAC Name]
Decanoic acid, 2-[[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 2-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}decanoate [ACD/IUPAC Name]
Methyl-2-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}decanoat [German] [ACD/IUPAC Name]
methyl 2-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yloxy]decanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 204.0±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 7.10
ACD/BCF (pH 5.5): 140057.39
ACD/KOC (pH 5.5): 158962.92
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 9529.16
ACD/KOC (pH 7.4): 10815.44
Polar Surface Area: 91 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 394.6±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-014  (Modified Grain method)
    Subcooled liquid VP: 2.55E-011 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):  0.002229
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3255
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7816
   Biowin6 (MITI Non-Linear Model):   0.6105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0443
 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):  3.4E-009 Pa (2.55E-011 mm Hg)
  Log Koa (Koawin est  ): 17.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  882 
       Octanol/air (Koa) model:  5.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.9089 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.481E+005
      Log Koc:  5.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.973 (BCF = 94.02)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.711E+008  hours   (1.963E+007 days)
    Half-Life from Model Lake :  5.14E+009  hours   (2.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0109          0.746        1000       
   Water     1.99            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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