ChemSpider 2D Image | 3-(2-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl cyclopropanecarboxylate | C20H16O6

3-(2-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl cyclopropanecarboxylate

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID1536562

More details:

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

3-(2-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl cyclopropanecarboxylate [ACD/IUPAC Name]
3-(2-Methoxyphenoxy)-4-oxo-4H-chromen-7-yl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylate de 3-(2-méthoxyphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-(2-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclopropanecarboxylate
3-(2-methoxyphenoxy)-4-oxochromen-7-yl cyclopropanecarboxylate
847243-86-1 [RN]
Cyclopropanecarboxylic acid 3-(2-methoxy-phenoxy)-4-oxo-4H-chromen-7-yl ester
MFCD04174329

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

ZINC02441413 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 504.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 222.7±30.2 °C
    Index of Refraction: 1.632
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.05
    ACD/KOC (pH 5.5): 1298.78
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.05
    ACD/KOC (pH 7.4): 1298.78
    Polar Surface Area: 71 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 255.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  13.76
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.007 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 :   5.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6773
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6273
   Biowin6 (MITI Non-Linear Model):   0.2951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2411
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0117 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.860000 E-17 cm3/molecule-sec
      Half-Life =     0.616 Days (at 7E11 mol/cm3)
      Half-Life =     14.787 Hrs
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.3
      Log Koc:  2.027 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.557E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.410  years  
  Kb Half-Life at pH 7:      14.102  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.030 (BCF = 1.071)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+006  hours   (8.062E+004 days)
    Half-Life from Model Lake : 2.111E+007  hours   (8.795E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0182          1.1          1000       
   Water     14.9            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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