ChemSpider 2D Image | 2-(2-Furyl)-4-oxo-4H-chromen-3-yl propionate | C16H12O5

2-(2-Furyl)-4-oxo-4H-chromen-3-yl propionate

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID1282447

More details:

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

2-(2-Furyl)-4-oxo-4H-chromen-3-yl propionate [ACD/IUPAC Name]
2-(2-Furyl)-4-oxo-4H-chromen-3-ylpropionat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2-furanyl)-3-(1-oxopropoxy)- [ACD/Index Name]
Propionate de 2-(2-furyl)-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
2-(2-furyl)-4-oxochromen-3-yl propanoate
2-(furan-2-yl)-4-oxo-4H-chromen-3-yl propionate
691395-12-7 [RN]

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

ZINC01789880 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 412.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.5±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 72.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.61
ACD/KOC (pH 5.5): 903.61
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.61
ACD/KOC (pH 7.4): 903.61
Polar Surface Area: 66 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 211.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  44.42
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.066 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 :   6.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.772E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6305
   Biowin6 (MITI Non-Linear Model):   0.5526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0725
 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):  0.00113 Pa (8.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.000875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0876 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.0654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6360 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 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): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  705.8
      Log Koc:  2.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.323E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.629  days   
  Kb Half-Life at pH 7:       1.660  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.744 (BCF = 5.541)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+005  hours   (6427 days)
    Half-Life from Model Lake : 1.683E+006  hours   (7.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0287          1.32         1000       
   Water     16.1            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.344           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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