ChemSpider 2D Image | [5-(Ethoxycarbonyl)-2-furyl]methyl 2-oxo-2H-chromene-3-carboxylate | C18H14O7

[5-(Ethoxycarbonyl)-2-furyl]methyl 2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID827497

More details:






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

[5-(Ethoxycarbonyl)-2-furyl]methyl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
[5-(Ethoxycarbonyl)-2-furyl]methyl-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, [5-(ethoxycarbonyl)-2-furanyl]methyl ester [ACD/Index Name]
2-Oxo-2H-chromène-3-carboxylate de [5-(éthoxycarbonyl)-2-furyl]méthyle [French] [ACD/IUPAC Name]
(5-(ethoxycarbonyl)furan-2-yl)methyl 2-oxo-2H-chromene-3-carboxylate
(5-ethoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
[5-(ethoxycarbonyl)-2-furyl]methyl 2-oxochromene-3-carboxylate
[5-(ethoxycarbonyl)furan-2-yl]methyl 2-oxo-2H-chromene-3-carboxylate
[5-(ETHOXYCARBONYL)FURAN-2-YL]METHYL 2-OXOCHROMENE-3-CARBOXYLATE
2-Oxo-2H-chromene-3-carboxylic acid 5-ethoxycarbonyl-furan-2-ylmethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000051176 [DBID]
SMR000079113 [DBID]
ZINC00555921 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.36
ACD/KOC (pH 5.5): 731.03
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.36
ACD/KOC (pH 7.4): 731.03
Polar Surface Area: 92 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 250.6±3.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  80.08
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.463 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.337E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1071
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8633  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7746
   Biowin6 (MITI Non-Linear Model):   0.7419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6446
 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):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 11.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2243 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.683E+004
      Log Koc:  4.429 

 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 = 1.045 (BCF = 11.08)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+008  hours   (6.295E+006 days)
    Half-Life from Model Lake : 1.648E+009  hours   (6.867E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000487        3.78         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 735 hr




                    

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