ChemSpider 2D Image | GR24 | C17H14O5

GR24

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID9533363

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3E,3aR,8bS)-3-({[(2R)-4-Methyl-5-oxo-2,5-dihydro-2-furanyl]oxy}methylen)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-on [German] [ACD/IUPAC Name]
(3E,3aR,8bS)-3-({[(2R)-4-Methyl-5-oxo-2,5-dihydro-2-furanyl]oxy}methylene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one [ACD/IUPAC Name]
(3E,3aR,8bS)-3-({[(2R)-4-Méthyl-5-oxo-2,5-dihydro-2-furanyl]oxy}méthylène)-3,3a,4,8b-tétrahydro-2H-indéno[1,2-b]furan-2-one [French] [ACD/IUPAC Name]
(3e,3ar,8bs)-3-({[(2r)-4-Methyl-5-Oxo-2,5-Dihydrofuran-2-Yl]oxy}methylidene)-3,3a,4,8b-Tetrahydro-2h-Indeno[1,2-B]furan-2-One
2H-Indeno(1,2-b)furan-2-one, 3-((((2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,8b-tetrahydro-, (3E,3aR,8bS)-rel-
2H-Indeno[1,2-b]furan-2-one, 3-[[[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,8b-tetrahydro-, (3E,3aR,8bS)- [ACD/Index Name]
76974-79-3 [RN]
GR24
(+)-GR24
(3aR*,8bS*,E)-3-(((R*)-4-methyl-5-oxo-2,5-dihydrofuran-2-yloxy)methylene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
More...
  • Miscellaneous

    • Chemical Class:

      A (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one that has (3E,3aR,8bS) configuration in the indenofuranone moiety and R at the chiral centre in the furanone ring. ChEBI CHEBI:149451

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 254.9±30.2 °C
Index of Refraction: 1.631
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 217.36
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 217.36
Polar Surface Area: 62 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 214.3±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  1108
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -8.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.2964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3044
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.000427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5402 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.081249 E-17 cm3/molecule-sec
      Half-Life =     0.088 Days (at 7E11 mol/cm3)
      Half-Life =      2.103 Hrs
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.8
      Log Koc:  2.394 

 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 = 0.251 (BCF = 1.782)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.231E+006  hours   (1.763E+005 days)
    Half-Life from Model Lake : 4.616E+007  hours   (1.923E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0217          1.2          1000       
   Water     39.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 944 hr

Click to predict properties on the Chemicalize site


Advertisement