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Search term: MF = 'C_{23}H_{24}O_{6}'
ChemSpider 2D Image | Butyl 2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoate | C23H24O6

Butyl 2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC23H24O6
  • Average mass396.433 Da
  • Monoisotopic mass396.157288 Da
  • ChemSpider ID2068499

More details:

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

2-{[3-(2-Méthoxyphényl)-4-oxo-4H-chromén-7-yl]oxy}propanoate de butyle [French] [ACD/IUPAC Name]
Butyl 2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Butyl-2-{[3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(2-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, butyl ester [ACD/Index Name]
433697-70-2 [RN]
butyl 2-((3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)propanoate
butyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yloxy]propanoate
PRZLQINXGUKHRX-UHFFFAOYSA-N

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

AE-641/40789281 [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: 546.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 236.9±30.2 °C
    Index of Refraction: 1.562
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1000.89
    ACD/KOC (pH 5.5): 4889.63
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1000.89
    ACD/KOC (pH 7.4): 4889.63
    Polar Surface Area: 71 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 330.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  1.497
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -8.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2854
   Biowin2 (Non-Linear Model)     :   0.1467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8092  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0406
 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):  5.99E-006 Pa (4.49E-008 mm Hg)
  Log Koa (Koawin est  ): 12.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1386 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.936 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.348 Hrs
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.972E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.135  days   
  Kb Half-Life at pH 7:     161.355  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.305 (BCF = 201.9)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+007  hours   (1.4E+006 days)
    Half-Life from Model Lake : 3.665E+008  hours   (1.527E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00584         0.789        1000       
   Water     12.1            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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