ChemSpider 2D Image | Allyl [(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate | C21H18O5

Allyl [(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID1490369

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

[(2-Méthyl-4-oxo-3-phényl-4H-chromén-7-yl)oxy]acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-methyl-4-oxo-3-phenyl-4H-1-benzopyran-7-yl)oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl [(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Allyl-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(2-Methyl-4-oxo-3-phenyl-4H-chromen-7-yloxy)-acetic acid allyl ester
100170-83-0 [RN]
allyl 2-((2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy)acetate
prop-2-en-1-yl [(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate
prop-2-en-1-yl 2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetate
prop-2-enyl 2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02334251 [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: 514.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 279.8±18.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 619.39
    ACD/KOC (pH 5.5): 3468.08
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.39
    ACD/KOC (pH 7.4): 3468.08
    Polar Surface Area: 62 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 285.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  0.8461
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11145 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 :   7.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -8.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1537
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7053
   Biowin6 (MITI Non-Linear Model):   0.5648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1787
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  2.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.1966 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.714 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.449997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.762 Min
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3009
      Log Koc:  3.478 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.206E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.959  hours  
  Kb Half-Life at pH 7:       6.649  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.942 (BCF = 87.59)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+007  hours   (6.162E+005 days)
    Half-Life from Model Lake : 1.613E+008  hours   (6.723E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00261         0.28         1000       
   Water     11.2            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  8.77            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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