ChemSpider 2D Image | Ethyl 2-(2-furyl)-4-oxo-4H-chromen-3-yl carbonate | C16H12O6

Ethyl 2-(2-furyl)-4-oxo-4H-chromen-3-yl carbonate

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID1676686

More details:






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

Carbonate d'éthyle et de 2-(2-furyl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Carbonic acid, ethyl 2-(2-furanyl)-4-oxo-4H-1-benzopyran-3-yl ester [ACD/Index Name]
Ethyl 2-(2-furyl)-4-oxo-4H-chromen-3-yl carbonate [ACD/IUPAC Name]
Ethyl-2-(2-furyl)-4-oxo-4H-chromen-3-ylcarbonat [German] [ACD/IUPAC Name]
2-(2-furyl)-4-oxochromen-3-yl ethoxyformate
691381-93-8 [RN]
C16H12O6
ethyl (2-(furan-2-yl)-4-oxo-4H-chromen-3-yl) carbonate

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

ZINC02888667 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 424.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.3±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: 2.79
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.73
ACD/KOC (pH 5.5): 467.97
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.73
ACD/KOC (pH 7.4): 467.97
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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  47.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.756 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 :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.6319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2392
   Biowin6 (MITI Non-Linear Model):   0.0632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0994
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 8.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  0.000179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8409 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1673
      Log Koc:  3.223 

 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 = 0.636 (BCF = 4.327)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+004  hours   (1871 days)
    Half-Life from Model Lake : 4.899E+005  hours   (2.041E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0485          1.31         1000       
   Water     19              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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