ChemSpider 2D Image | (9aR)-3-Hexanoyl-9a-methyl-6-[(1E)-1-propen-1-yl]-2H-furo[3,2-g]isochromene-2,9(9aH)-dione | C21H22O5

(9aR)-3-Hexanoyl-9a-methyl-6-[(1E)-1-propen-1-yl]-2H-furo[3,2-g]isochromene-2,9(9aH)-dione

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID4954878

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9aR)-3-Hexanoyl-9a-methyl-6-[(1E)-1-propen-1-yl]-2H-furo[3,2-g]isochromen-2,9(9aH)-dion [German] [ACD/IUPAC Name]
(9aR)-3-Hexanoyl-9a-methyl-6-[(1E)-1-propen-1-yl]-2H-furo[3,2-g]isochromene-2,9(9aH)-dione [ACD/IUPAC Name]
(9aR)-3-Hexanoyl-9a-méthyl-6-[(1E)-1-propén-1-yl]-2H-furo[3,2-g]isochromène-2,9(9aH)-dione [French] [ACD/IUPAC Name]
2H-Furo[3,2-g][2]benzopyran-2,9(9aH)-dione, 9a-methyl-3-(1-oxohexyl)-6-[(1E)-1-propen-1-yl]-, (9aR)- [ACD/Index Name]
(9AR)-3-HEXANOYL-9A-METHYL-6-[(1E)-PROP-1-EN-1-YL]-2H,9H,9AH-FURO[3,2-G]ISOCHROMENE-2,9-DIONE
(9AR)-3-HEXANOYL-9A-METHYL-6-[(1E)-PROP-1-EN-1-YL]FURO[3,2-G]ISOCHROMENE-2,9-DIONE
(R-(E))-9a-Methyl-3-(1-oxohexyl)-6-(1-propenyl)-2H-furo(3,2-g)(2)benzopyran-2,9(9aH)-dione
2H-Furo(3,2-g)(2)benzopyran-2,9(9aH)-dione, 9a-methyl-3-(1-oxohexyl)-6-(1-propenyl)-, (R-(E))-
514-67-0 [RN]
Rubropunctatin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 280.0±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 95.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.27
ACD/KOC (pH 5.5): 490.33
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.27
ACD/KOC (pH 7.4): 490.33
Polar Surface Area: 70 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 286.6±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  5.302
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -8.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3438
   Biowin2 (Non-Linear Model)     :   0.1035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5359
   Biowin6 (MITI Non-Linear Model):   0.2007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1874
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 12.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.5785 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.536 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.250000 E-17 cm3/molecule-sec
      Half-Life =     0.183 Days (at 7E11 mol/cm3)
      Half-Life =      4.401 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.8
      Log Koc:  2.158 

 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 = 2.042 (BCF = 110.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+007  hours   (5.628E+005 days)
    Half-Life from Model Lake : 1.474E+008  hours   (6.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0148          0.713        1000       
   Water     14.5            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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