ChemSpider 2D Image | Propyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate | C21H20O7

Propyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID1273221

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

[3-(4-Methoxy-phenoxy)-4-oxo-4H-chromen-7-yloxy]-acetic acid propyl ester
{[3-(4-Méthoxyphénoxy)-4-oxo-4H-chromén-7-yl]oxy}acétate de propyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, propyl ester [ACD/Index Name]
Propyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Propyl-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
335210-73-6 [RN]
AC1LTJJC
AKOS000540634
CCG-18472
MCULE-9091350077
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02775371 [DBID]
ZINC01770112 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 225.6±30.2 °C
    Index of Refraction: 1.574
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.39
    ACD/KOC (pH 5.5): 1136.87
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.39
    ACD/KOC (pH 7.4): 1136.87
    Polar Surface Area: 80 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 302.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-010  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  2.513
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18381 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 :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2732
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2350  (months      )
   Biowin4 (Primary Survey Model) :   3.8084  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0238
   Biowin6 (MITI Non-Linear Model):   0.8999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5054
 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):  5.89E-006 Pa (4.42E-008 mm Hg)
  Log Koa (Koawin est  ): 12.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.509 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.1650 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 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    :  1.029E+004
      Log Koc:  4.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.329 (BCF = 21.34)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.627E+007  hours   (2.345E+006 days)
    Half-Life from Model Lake : 6.138E+008  hours   (2.558E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0025          0.927        1000       
   Water     9.32            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.43            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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