ChemSpider 2D Image | Methyl (2R,2aR,4aS,7aS,7bS)-2-methoxy-6-methyl-4-oxo-5-pentyl-2a,4,4a,7b-tetrahydro-1,3,7-trioxacyclopenta[cd]indene-7a(2H)-carboxylate | C17H24O7

Methyl (2R,2aR,4aS,7aS,7bS)-2-methoxy-6-methyl-4-oxo-5-pentyl-2a,4,4a,7b-tetrahydro-1,3,7-trioxacyclopenta[cd]indene-7a(2H)-carboxylate

  • Molecular FormulaC17H24O7
  • Average mass340.368 Da
  • Monoisotopic mass340.152191 Da
  • ChemSpider ID9511684

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2aR,4aS,7aS,7bS)-2-Méthoxy-6-méthyl-4-oxo-5-pentyl-2a,4,4a,7b-tétrahydro-1,3,7-trioxacyclopenta[cd]indène-7a(2H)-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,3,7-Trioxacyclopent[cd]indene-7a(2H)-carboxylic acid, 2a,4,4a,7b-tetrahydro-2-methoxy-6-methyl-4-oxo-5-pentyl-, methyl ester, (2R,2aR,4aS,7aS,7bS)- [ACD/Index Name]
Methyl (2R,2aR,4aS,7aS,7bS)-2-methoxy-6-methyl-4-oxo-5-pentyl-2a,4,4a,7b-tetrahydro-1,3,7-trioxacyclopenta[cd]indene-7a(2H)-carboxylate [ACD/IUPAC Name]
Methyl-(2R,2aR,4aS,7aS,7bS)-2-methoxy-6-methyl-4-oxo-5-pentyl-2a,4,4a,7b-tetrahydro-1,3,7-trioxacyclopenta[cd]inden-7a(2H)-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 209.0±28.8 °C
Index of Refraction: 1.520
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.84
ACD/KOC (pH 5.5): 704.67
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.84
ACD/KOC (pH 7.4): 704.67
Polar Surface Area: 80 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 44.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  367.6
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.542 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 :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.762E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1837
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9010  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7081
   Biowin6 (MITI Non-Linear Model):   0.2587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3004
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.00703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.36 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.6682 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   240.296844 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.867 Min
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.458 (BCF = 2.873)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.001E+007  hours   (1.667E+006 days)
    Half-Life from Model Lake : 4.364E+008  hours   (1.818E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000894        0.107        1000       
   Water     29.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 624 hr

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