ChemSpider 2D Image | Diethyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate | C21H20O8

Diethyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID851209

More details:






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

2,2'-[(6-Oxo-6H-benzo[c]chromène-1,3-diyl)bis(oxy)]diacétate de diéthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, diethyl ester [ACD/Index Name]
Diethyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Diethyl-2,2'-[(6-oxo-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
133540-85-9 [RN]
AC1LJYQB
AC1Q352O
AGN-PC-0JYXCJ
C21H20O8
ethyl 2-[1-(2-ethoxy-2-oxoethoxy)-6-oxobenzo[c]chromen-3-yl]oxyacetate
More...

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

BAS 00872385 [DBID]
ZINC00627727 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 560.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 244.9±30.2 °C
Index of Refraction: 1.565
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.19
ACD/KOC (pH 5.5): 2963.27
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 497.19
ACD/KOC (pH 7.4): 2963.27
Polar Surface Area: 97 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 307.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.58E-009 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):  3.05
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3433
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6188  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1112  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1904
   Biowin6 (MITI Non-Linear Model):   0.9686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0799
 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):  1.01E-006 Pa (7.58E-009 mm Hg)
  Log Koa (Koawin est  ): 11.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6787 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.508E+004
      Log Koc:  4.179 

 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 = 1.004 (BCF = 10.08)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+008  hours   (6.226E+006 days)
    Half-Life from Model Lake :  1.63E+009  hours   (6.792E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0098          1.39         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement