ChemSpider 2D Image | MFCD02171068 | C21H20O8

MFCD02171068

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID3225419

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)]dipropanoate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]dipropanoate [ACD/IUPAC Name]
Dimethyl-2,2'-[(6-oxo-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]dipropanoat [German] [ACD/IUPAC Name]
METHYL 2-{[1-(2-METHOXY-1-METHYL-2-OXOETHOXY)-6-OXO-6H-BENZO[C]CHROMEN-3-YL]OXY}PROPANOATE
MFCD02171068
Propanoic acid, 2,2'-[(6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, dimethyl ester [ACD/Index Name]
2-[3-(1-Methoxycarbonyl-ethoxy)-6-oxo-6H-benzo[c]chromen-1-yloxy]-propionic acid methyl ester
329702-80-9 [RN]
C21H20O8
dimethyl 2,2'-((6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy))dipropanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 549.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 240.0±30.2 °C
Index of Refraction: 1.563
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 412.28
ACD/KOC (pH 5.5): 2591.54
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 412.28
ACD/KOC (pH 7.4): 2591.54
Polar Surface Area: 97 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 308.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  4.072
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1819 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]:  3.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -9.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.564
      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)    :   0.8923
   Biowin6 (MITI Non-Linear Model):   0.8249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4851
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  0.0899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.9298 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+004
      Log Koc:  4.084 

 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 = 0.890 (BCF = 7.769)
       log Kow used: 2.07 (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:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00459         1.38         1000       
   Water     22.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.0934          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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