ChemSpider 2D Image | ethyl biscoumacetate | C22H16O8

ethyl biscoumacetate

  • Molecular FormulaC22H16O8
  • Average mass408.358 Da
  • Monoisotopic mass408.084503 Da
  • ChemSpider ID10444159

More details:

Featured data source

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

208-940-5 [EINECS]
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 [ACD/Index Name]
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
4-Hydroxy-a-(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxo-2H-1-benzopyran-3-acetic Acid Ethyl Ester
548-00-5 [RN]
Bis(4-hydroxy-2-oxo-2H-1-benzopyrun-3-yl)acetic Acid Ethyl Ester

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

NSC 36366 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 666.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 238.1±25.0 °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: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 49.29
ACD/LogD (pH 7.4): -0.07
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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-017  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 3.88E-016 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):  67.22
       log Kow used: 1.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  153 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78627 mg/L
    Wat Sol (Exper. database match) =  153.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -13.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3931
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0373  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9156
   Biowin6 (MITI Non-Linear Model):   0.8012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6343
 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):  5.17E-014 Pa (3.88E-016 mm Hg)
  Log Koa (Koawin est  ): 15.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+007 
       Octanol/air (Koa) model:  1.06E+003 
   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 =  83.3243 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   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    :  438.7
      Log Koc:  2.642 

 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 = 0.749 (BCF = 5.605)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+012  hours   (1.152E+011 days)
    Half-Life from Model Lake : 3.016E+013  hours   (1.257E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0765          0.759        1000       
   Water     31.9            360          1000       
   Soil      68              720          1000       
   Sediment  0.0996          3.24e+003    0          
     Persistence Time: 436 hr


Click to predict properties on the Chemicalize site

Feedback Form