ChemSpider 2D Image | Ethyl 3-oxo-3H-benzo[f]chromene-2-carboxylate | C16H12O4

Ethyl 3-oxo-3H-benzo[f]chromene-2-carboxylate

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID62973

More details:

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

211-997-9 [EINECS]
3H-Naphtho[2,1-b]pyran-2-carboxylic acid, 3-oxo-, ethyl ester [ACD/Index Name]
3-Oxo-3H-benzo[f]chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Oxo-3H-benzo[f]chromene-2-carboxylic acid ethyl ester
734-88-3 [RN]
Ethyl 3-oxo-3H-benzo[f]chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl 3-oxo-3H-naphtho[2,1-b]pyran-2-carboxylate
Ethyl-3-oxo-3H-benzo[f]chromen-2-carboxylat [German] [ACD/IUPAC Name]
3-Carboxy-2H-naphtho(2,1-b)pyran-2-one, ethyl ester
3H-Naphtho(2,1-b)pyran-2-carboxylic acid, 3-oxo-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00112060 [DBID]
BRN 0234987 [DBID]
ZINC00193701 [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: 473.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 247.9±23.8 °C
    Index of Refraction: 1.639
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.66
    ACD/KOC (pH 5.5): 2336.18
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.66
    ACD/KOC (pH 7.4): 2336.18
    Polar Surface Area: 53 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 203.3±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  79.48
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9682
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8867  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7068
   Biowin6 (MITI Non-Linear Model):   0.7051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4801
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9817 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.281 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): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1461
      Log Koc:  3.165 

 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 = 1.438 (BCF = 27.42)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+005  hours   (2.96E+004 days)
    Half-Life from Model Lake : 7.749E+006  hours   (3.229E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0357          5.18         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 732 hr

    Click to predict properties on the Chemicalize site


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