ChemSpider 2D Image | Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-6-hydroxy-2-oxo-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate | C15H16O7

Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-6-hydroxy-2-oxo-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate

  • Molecular FormulaC15H16O7
  • Average mass308.283 Da
  • Monoisotopic mass308.089600 Da
  • ChemSpider ID4941417
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-Éthylidène-6-hydroxy-2-oxo-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H,6H-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-, methyl ester, (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)- [ACD/Index Name]
Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-6-hydroxy-2-oxo-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate [ACD/IUPAC Name]
Methyl-(3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethyliden-6-hydroxy-2-oxo-3,3a,6,7,7a,9b-hexahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-7-carboxylat [German] [ACD/IUPAC Name]
2H,6H-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-, methyl ester, (3E,3aα,4aβ,6β,7α,7aβ,9aR*,9bβ)-
51820-82-7 [RN]
methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[,10.04,14]tetradec-2-ene-5-carboxylate

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

NSC 251690 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 528.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 201.4±23.6 °C
Index of Refraction: 1.606
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.94
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.93
Polar Surface Area: 91 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 207.5±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) =  -3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1e+006
       log Kow used: -3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.14  (KowWin est)
  Log Kaw used:  -14.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2292
   Biowin2 (Non-Linear Model)     :   0.3376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8082
   Biowin6 (MITI Non-Linear Model):   0.2798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3208
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 10.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  0.0186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0724 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.393E+012  hours   (1.83E+011 days)
    Half-Life from Model Lake : 4.793E+013  hours   (1.997E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.41e-007       1.1          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr


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