ChemSpider 2D Image | ethyl biscoumacetate | C22H16O8

ethyl biscoumacetate

  • Molecular FormulaC22H16O8
  • Average mass408.358 Da
  • Monoisotopic mass408.084503 Da
  • ChemSpider ID10579

More details:






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

4H-1-Benzopyran-3-acetic acid, 2-hydroxy-α-(2-hydroxy-4-oxo-4H-1-benzopyran-3-yl)-4-oxo-, ethyl ester [ACD/Index Name]
Bis(2-hydroxy-4-oxo-4H-chromén-3-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl bis(2-hydroxy-4-oxo-4H-chromen-3-yl)acetate [ACD/IUPAC Name]
ethyl biscoumacetate [INN]
Ethyl-bis(2-hydroxy-4-oxo-4H-chromen-3-yl)acetat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4-hydroxy-α- (4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxo-, ethyl ester
2H-1-Benzopyran-3-acetic acid, 4-hydroxy-α-(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxo-, ethyl ester
2H-1-Benzopyran-3-acetic acid, 4-hydroxy-α-(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxo-, ethyl ester (9CI)
3,3'-(Carboxymethylene)bis(4-hydroxycoumarin) ethyl ester
3,3'-Carbaethoxymethylen-bis-(4-oxy-cumarin) [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030049 [DBID]
AIDS-030049 [DBID]
NSC 36366 [DBID]
NSC36366 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 204.2±23.6 °C
Index of Refraction: 1.688
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 20.87
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 264.8±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-017  (Modified Grain method)
    Subcooled liquid VP: 1.02E-014 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):  27.07
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21515 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.446E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3223
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8541
   Biowin6 (MITI Non-Linear Model):   0.6929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1372
 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):  1.36E-012 Pa (1.02E-014 mm Hg)
  Log Koa (Koawin est  ): 17.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+006 
       Octanol/air (Koa) model:  2.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7489 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    73.937500 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     22.319 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.265 (BCF = 1.84)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+014  hours   (8.544E+012 days)
    Half-Life from Model Lake : 2.237E+015  hours   (9.321E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00539         0.317        1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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