ChemSpider 2D Image | Ethyl 2-amino-4-(2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate | C19H15NO6

Ethyl 2-amino-4-(2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate

  • Molecular FormulaC19H15NO6
  • Average mass353.326 Da
  • Monoisotopic mass353.089935 Da
  • ChemSpider ID2860132

More details:

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

2-Amino-4-(2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H,5H-Pyrano[3,2-c][1]benzopyran-3-carboxylic acid, 2-amino-4-(2-furanyl)-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-(2-furyl)-5-oxo-4H,5H-pyrano[3,2-c]chromen-3-carboxylat [German] [ACD/IUPAC Name]
339301-97-2 [RN]
AC1MTIJC
AGN-PC-0K8TIS
ethyl (4R)-2-amino-4-(furan-2-yl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate
ethyl (4R)-2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
ethyl 2-amino-4-(furan-2-yl)-5-oxo-4,5-dihydropyrano[3,2-c]chromene-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 590.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.0±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.31
    ACD/KOC (pH 5.5): 463.36
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.53
    ACD/KOC (pH 7.4): 466.20
    Polar Surface Area: 101 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 244.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  972.9
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5492.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.987E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7888
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7609  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2969
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1772 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2108
      Log Koc:  3.324 

 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 = 0.916 (BCF = 8.234)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.567E+008  hours   (1.903E+007 days)
    Half-Life from Model Lake : 4.982E+009  hours   (2.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00127         0.797        1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0939          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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