ChemSpider 2D Image | Methyl {[2-(2-furyl)-4-oxo-4H-chromen-3-yl]oxy}acetate | C16H12O6

Methyl {[2-(2-furyl)-4-oxo-4H-chromen-3-yl]oxy}acetate

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID1282932

More details:






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

{[2-(2-Furyl)-4-oxo-4H-chromén-3-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(2-furanyl)-4-oxo-4H-1-benzopyran-3-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[2-(2-furyl)-4-oxo-4H-chromen-3-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[2-(2-furyl)-4-oxo-4H-chromen-3-yl]oxy}acetat [German] [ACD/IUPAC Name]
691366-69-5 [RN]
C16H12O6
methyl 2-((2-(furan-2-yl)-4-oxo-4H-chromen-3-yl)oxy)acetate
methyl 2-(2-(2-furyl)-4-oxochromen-3-yloxy)acetate

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

ZINC01791312 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.8±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 74.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.64
ACD/KOC (pH 5.5): 334.86
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.64
ACD/KOC (pH 7.4): 334.86
Polar Surface Area: 75 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 217.2±5.0 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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.3E-006 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):  424.6
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  478.39 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 :   3.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5702
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5844
   Biowin6 (MITI Non-Linear Model):   0.4115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1848
 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):  0.000573 Pa (4.3E-006 mm Hg)
  Log Koa (Koawin est  ): 9.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00523 
       Octanol/air (Koa) model:  0.000771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.0581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7130 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.83
      Log Koc:  1.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.520  days   
  Kb Half-Life at pH 7:      35.195  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.224 (BCF = 0.597)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+006  hours   (1.059E+005 days)
    Half-Life from Model Lake : 2.774E+007  hours   (1.156E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00441         0.428        1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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