ChemSpider 2D Image | Allyl {[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate | C23H22O7

Allyl {[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID4146071

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

{[3-(2,5-Diméthoxyphényl)-4-méthyl-2-oxo-2H-chromén-6-yl]oxy}acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-1-benzopyran-6-yl]oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl {[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
Allyl-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
[3-(2,5-Dimethoxy-phenyl)-4-methyl-2-oxo-2H-chromen-6-yloxy]-acetic acid allyl ester
864752-43-2 [RN]
allyl 2-((3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl)oxy)acetate
C23H22O7
prop-2-en-1-yl {[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
prop-2-enyl 2-[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxyacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04085313 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 253.5±30.2 °C
Index of Refraction: 1.566
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1906.19
ACD/KOC (pH 5.5): 7754.26
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1906.19
ACD/KOC (pH 7.4): 7754.26
Polar Surface Area: 80 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 333.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.62E-009 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):  0.4152
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2962
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9322
   Biowin6 (MITI Non-Linear Model):   0.7792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7339
 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):  4.83E-007 Pa (3.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22 
       Octanol/air (Koa) model:  75.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1936 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   164.999985 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.001 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.613E+004
      Log Koc:  4.417 

 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 = 2.729 (BCF = 535.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+008  hours   (2.216E+007 days)
    Half-Life from Model Lake : 5.803E+009  hours   (2.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00301         0.156        1000       
   Water     12.7            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  8.48            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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