ChemSpider 2D Image | 7-HYDROXY-ETHYL-BISCOUMACETATE | C22H16O9

7-HYDROXY-ETHYL-BISCOUMACETATE

  • Molecular FormulaC22H16O9
  • Average mass424.357 Da
  • Monoisotopic mass424.079010 Da
  • ChemSpider ID20130020

More details:






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

(4,7-Dihydroxy-2-oxo-2H-chromén-3-yl)(4-hydroxy-2-oxo-2H-chromén-3-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
112222-66-9 [RN]
2H-1-Benzopyran-3-acetic acid, 4,7-dihydroxy-α-(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-2-oxo-, ethyl ester [ACD/Index Name]
7-HYDROXY-ETHYL-BISCOUMACETATE
Acetic acid, (4,7-dihydroxy-2-oxo-2H-1-benzopyran-3-yl)(4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-, ethyl ester
Ethyl (4,7-dihydroxy-2-oxo-2H-chromen-3-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)acetate [ACD/IUPAC Name]
Ethyl-(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)acetat [German] [ACD/IUPAC Name]
7-Hydroxyethyl biscoumacetate

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

1C46VAS84W [DBID]
UNII:1C46VAS84W [DBID]
UNII-1C46VAS84W [DBID]

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

Density: 1.6±0.0 g/cm3
Boiling Point: 722.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 110.8±0.0 kJ/mol
Flash Point: 257.6±0.0 °C
Index of Refraction: 1.709
Molar Refractivity: 102.8±0.0 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.96
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 40.8±0.0 10-24cm3
Surface Tension: 85.2±0.0 dyne/cm
Molar Volume: 263.2±0.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-020  (Modified Grain method)
    Subcooled liquid VP: 2.66E-017 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):  522.2
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -17.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5013
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0583  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9240
   Biowin6 (MITI Non-Linear Model):   0.7858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8104
 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):  3.55E-015 Pa (2.66E-017 mm Hg)
  Log Koa (Koawin est  ): 19.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+008 
       Octanol/air (Koa) model:  3.38E+006 
   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 = 113.8884 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  710.5
      Log Koc:  2.852 

 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 = 0.379 (BCF = 2.392)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.704E+016  hours   (1.127E+015 days)
    Half-Life from Model Lake :  2.95E+017  hours   (1.229E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0387          0.696        1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 494 hr




                    

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