ChemSpider 2D Image | Diethyl 2,2'-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromene-6,7-diyl)bis(oxy)]diacetate | C20H22O8

Diethyl 2,2'-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromene-6,7-diyl)bis(oxy)]diacetate

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID1096391

More details:

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

2,2'-[(4-Oxo-1,2,3,4-tétrahydrocyclopenta[c]chromène-6,7-diyl)bis(oxy)]diacétate de diéthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-6,7-diyl)bis(oxy)]bis-, diethyl ester [ACD/Index Name]
Diethyl 2,2'-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromene-6,7-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Diethyl-2,2'-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-6,7-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
(7-Ethoxycarbonylmethoxy-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-6-yloxy)-acetic acid ethyl ester
670242-23-6 [RN]
ethyl 2-[[6-(2-ethoxy-2-oxoethoxy)-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl]oxy]acetate
ethyl 2-{7-[(ethoxycarbonyl)methoxy]-4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-6-yloxy}acetate
MFCD03657641

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

ZINC01133454 [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: 554.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 242.6±30.2 °C
    Index of Refraction: 1.565
    Molar Refractivity: 96.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.84
    ACD/KOC (pH 5.5): 611.59
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.84
    ACD/KOC (pH 7.4): 611.59
    Polar Surface Area: 97 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 294.5±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  34.39
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3480
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6408  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2465
   Biowin6 (MITI Non-Linear Model):   0.9810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1016
 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):  7.01E-006 Pa (5.26E-008 mm Hg)
  Log Koa (Koawin est  ): 11.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.0767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2666 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5551
      Log Koc:  3.744 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.61E+007  hours   (2.754E+006 days)
    Half-Life from Model Lake : 7.211E+008  hours   (3.005E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.000954        0.0255       1000       
   Water     22.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement