ChemSpider 2D Image | Methyl [(2,2-dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetate | C20H22O6

Methyl [(2,2-dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetate

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID21361610

More details:

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

[(2,2-Diméthyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromén-10-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4,6,7,8,9-hexahydro-2,2-dimethyl-6-oxo-2H-cyclopenta[d]benzo[1,2-b:5,6-b']dipyran-10-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(2,2-dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(2,2-dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetat [German] [ACD/IUPAC Name]
(3,3-Dimethyl-12-oxo-2,3,12,15,16,17-hexahydro-1H-4,11-dioxa-cyclopenta[a]phenanthren-7-yloxy)-acetic acid methyl ester
1014081-19-6 [RN]
methyl 2-((2,2-dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy)acetate
methyl 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0²,?.0¹¹,¹?]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetate
MFCD09843608 [MDL number]
VS-10567

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 237.4±30.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.05
    ACD/KOC (pH 5.5): 2702.08
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 437.05
    ACD/KOC (pH 7.4): 2702.08
    Polar Surface Area: 71 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 272.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  0.8139
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.127E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8735
   Biowin6 (MITI Non-Linear Model):   0.8242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2916
 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):  1.24E-005 Pa (9.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.9803 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2037
      Log Koc:  3.309 

 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 = 2.754 (BCF = 567.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+006  hours   (6.883E+004 days)
    Half-Life from Model Lake : 1.802E+007  hours   (7.508E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0083          0.238        1000       
   Water     14.6            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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