ChemSpider 2D Image | {[2-(2-Furyl)-4-oxo-4H-chromen-6-yl]oxy}acetate | C15H9O6

{[2-(2-Furyl)-4-oxo-4H-chromen-6-yl]oxy}acetate

  • Molecular FormulaC15H9O6
  • Average mass285.229 Da
  • Monoisotopic mass285.040466 Da
  • ChemSpider ID3311310

  • Charge - Charge

More details:

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

{[2-(2-Furyl)-4-oxo-4H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
{[2-(2-Furyl)-4-oxo-4H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
{[2-(2-Furyl)-4-oxo-4H-chromén-6-yl]oxy}acétate [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-(2-furanyl)-4-oxo-4H-1-benzopyran-6-yl]oxy]-, ion(1-) [ACD/Index Name]

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

ZINC00151749 [DBID]

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

Density:
Boiling Point: 511.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  472
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.65 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.974E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7925  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6548
   Biowin6 (MITI Non-Linear Model):   0.5136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3669
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.33E-005 Pa (6.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  8.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2410 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 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): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.11
      Log Koc:  1.725 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.844E+009  hours   (3.685E+008 days)
    Half-Life from Model Lake : 9.648E+010  hours   (4.02E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       5.83e-006       1.36         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 731 hr

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