ChemSpider 2D Image | Allyl {[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate | C22H20O6

Allyl {[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC22H20O6
  • Average mass380.391 Da
  • Monoisotopic mass380.125977 Da
  • ChemSpider ID4096762

More details:

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

{[4-(4-Méthoxyphényl)-8-méthyl-2-oxo-2H-chromén-7-yl]oxy}acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-1-benzopyran-7-yl]oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl {[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Allyl-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
500203-58-7 [RN]
MFCD06763444
prop-2-en-1-yl {[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
prop-2-en-1-yl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
prop-2-enyl 2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetate
prop-2-enyl 2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yloxy]acetate

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

ZINC04747384 [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: 546.2±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: 238.6±30.2 °C
    Index of Refraction: 1.579
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1182.41
    ACD/KOC (pH 5.5): 5509.19
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1182.41
    ACD/KOC (pH 7.4): 5509.19
    Polar Surface Area: 71 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 308.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  3.615
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2333
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8731
   Biowin6 (MITI Non-Linear Model):   0.7507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2698
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 12.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  0.839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7183 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.400000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.042 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8178
      Log Koc:  3.913 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.293E+007  hours   (1.789E+006 days)
    Half-Life from Model Lake : 4.683E+008  hours   (1.951E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0115          0.727        1000       
   Water     13.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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