ChemSpider 2D Image | Heraclenin | C16H14O5

Heraclenin

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID403059
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(+)-Heraclenin
2880-49-1 [RN]
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxiranyl]methoxy]- [ACD/Index Name]
9-{[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy}-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-{[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy}-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-{[(2R)-3,3-Diméthyl-2-oxiranyl]méthoxy}-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
Heraclenin
(R)-9-((3,3-dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxianyl]methoxy]-
9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-7-furo[3,2-g]chromenone
More...

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

G71S84CX12 [DBID]
AIDS016539 [DBID]
AIDS-016539 [DBID]
NSC92228 [DBID]
UNII:G71S84CX12 [DBID]
UNII-G71S84CX12 [DBID]
ZINC00518797 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2456 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 5 min; Start time: 1 min; CAS no: 2880491; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H., Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography, J. Agric. Food Chem., 54, 2006, 2242-2252.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.9±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.03
ACD/KOC (pH 5.5): 378.26
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.03
ACD/KOC (pH 7.4): 378.26
Polar Surface Area: 61 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 216.7±3.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  97.9
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -8.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3861
   Biowin2 (Non-Linear Model)     :   0.5296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5682
   Biowin6 (MITI Non-Linear Model):   0.2845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0674
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5299 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559.1
      Log Koc:  2.748 

 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 = 1.264 (BCF = 18.35)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.475E+006  hours   (2.698E+005 days)
    Half-Life from Model Lake : 7.063E+007  hours   (2.943E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00188         1.91         1000       
   Water     15.7            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement