ChemSpider 2D Image | MFCD01543766 | C23H24O8

MFCD01543766

  • Molecular FormulaC23H24O8
  • Average mass428.432 Da
  • Monoisotopic mass428.147125 Da
  • ChemSpider ID3001349

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 diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]dipropanoate [ACD/IUPAC Name]
Diethyl-2,2'-[(6-oxo-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]dipropanoat [German] [ACD/IUPAC Name]
ETHYL 2-{[1-(2-ETHOXY-1-METHYL-2-OXOETHOXY)-6-OXO-6H-BENZO[C]CHROMEN-3-YL]OXY}PROPANOATE
MFCD01543766
Propanoic acid, 2,2'-[(6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, diethyl ester [ACD/Index Name]
313471-10-2 [RN]
AC1MXX6N
AC1Q321E
AGN-PC-0JYXBR
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 245.7±30.2 °C
    Index of Refraction: 1.554
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1285.55
    ACD/KOC (pH 5.5): 5849.04
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1285.55
    ACD/KOC (pH 7.4): 5849.04
    Polar Surface Area: 97 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 341.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  17.34
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.754E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3714
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5161
   Biowin6 (MITI Non-Linear Model):   0.1909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2896
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 10.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  0.00555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.9731 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.275 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.475002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.355 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1431
      Log Koc:  3.156 

 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 = 1.166 (BCF = 14.66)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.252E+006  hours   (1.772E+005 days)
    Half-Life from Model Lake : 4.639E+007  hours   (1.933E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.0146          0.312        1000       
   Water     23.3            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 968 hr

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