ChemSpider 2D Image | MFCD01540199 | C23H28O8

MFCD01540199

  • Molecular FormulaC23H28O8
  • Average mass432.464 Da
  • Monoisotopic mass432.178406 Da
  • ChemSpider ID2704798

More details:

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

2,2'-[(6-Oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromène-1,3-diyl)bis(oxy)]dipropanoate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,2'-[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]dipropanoate [ACD/IUPAC Name]
Diethyl-2,2'-[(6-oxo-7,8,9,10-tetrahydro-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-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YL]OXY}PROPANOATE
MFCD01540199
Propanoic acid, 2,2'-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, diethyl ester [ACD/Index Name]
2-[3-(1-Ethoxycarbonyl-ethoxy)-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxy]-propionic acid ethyl ester
ETHYL 2-([1-(2-ETHOXY-1-METHYL-2-OXOETHOXY)-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YL]OXY)PROPANOATE
ethyl 2-[[1-(1-ethoxy-1-oxopropan-2-yl)oxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
ethyl 2-{1-[(ethoxycarbonyl)ethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yloxy}propanoate

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

ChemDiv1_022366 [DBID]
UNM000000562001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 250.3±30.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 109.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.00
    ACD/KOC (pH 5.5): 3085.21
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.00
    ACD/KOC (pH 7.4): 3085.21
    Polar Surface Area: 97 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 344.2±5.0 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.5019
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -8.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3280
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5478  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0649  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9417
   Biowin6 (MITI Non-Linear Model):   0.8752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4387
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 12.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.1187 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.614 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.742E+004
      Log Koc:  4.438 

 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 = 2.531 (BCF = 339.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+007  hours   (1.24E+006 days)
    Half-Life from Model Lake : 3.248E+008  hours   (1.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00103         0.025        1000       
   Water     16.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  6.13            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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