ChemSpider 2D Image | Ethyl 7-oxo-7H-furo[3,2-g]chromene-3-carboxylate | C14H10O5

Ethyl 7-oxo-7H-furo[3,2-g]chromene-3-carboxylate

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID94789

More details:






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

7H-Furo(3,2-g)(1)benzopyran-3-carboxylic acid, 7-oxo-, ethyl ester
7H-Furo[3,2-g][1]benzopyran-3-carboxylic acid, 7-oxo-, ethyl ester [ACD/Index Name]
7-Oxo-7H-furo[3,2-g]chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-oxo-7H-furo(3,2-g)(1)benzopyran-3-carboxylate
Ethyl 7-oxo-7H-furo[3,2-g]chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-7-oxo-7H-furo[3,2-g]chromen-3-carboxylat [German] [ACD/IUPAC Name]
3-Carbethoxypsoralen
3-Carbethoxy-psoralen
60174-36-9 [RN]
61892-95-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 433.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±27.3 °C
Index of Refraction: 1.622
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.75
ACD/KOC (pH 5.5): 485.78
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.75
ACD/KOC (pH 7.4): 485.78
Polar Surface Area: 66 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 188.4±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  195.6
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -6.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9730
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7182
   Biowin6 (MITI Non-Linear Model):   0.6963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6929
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1916 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.057 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
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.1
      Log Koc:  2.890 

 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 = 1.136 (BCF = 13.69)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.625E+005  hours   (6771 days)
    Half-Life from Model Lake : 1.773E+006  hours   (7.387E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.104           6.29         1000       
   Water     20.8            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 669 hr




                    

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