ChemSpider 2D Image | (+)-Rubriflordilactone A | C28H32O6

(+)-Rubriflordilactone A

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID20162831
  • defined stereocentres - 7 of 7 defined stereocentres


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(+)-Rubriflordilactone A
(3aR,5aS,9aR,10S,11S,14aR)-5,5,10-Trimethyl-11-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-3,3a,5,5a,6,7,8,9,9a,10,11,14-dodecahydro-2H-cyclopenta[de]furo[3'',2'':2',3']furo[3',4':4,5]cyclohepta[1,2-g ]chromen-2-on [German] [ACD/IUPAC Name]
(3aR,5aS,9aR,10S,11S,14aR)-5,5,10-Trimethyl-11-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-3,3a,5,5a,6,7,8,9,9a,10,11,14-dodecahydro-2H-cyclopenta[de]furo[3'',2'':2',3']furo[3',4':4,5]cyclohepta[1,2-g ]chromen-2-one [ACD/IUPAC Name]
(3aR,5aS,9aR,10S,11S,14aR)-5,5,10-Triméthyl-11-[(2S)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-3,3a,5,5a,6,7,8,9,9a,10,11,14-dodécahydro-2H-cyclopenta[de]furo[3'',2'':2',3']furo[3',4':4,5]cyclohepta[1,2-g ]chromén-2-one [French] [ACD/IUPAC Name]
2H-Furo[3''',2''':2'',3'']furo[3'',4'':4',5']cyclohept[1',2':4,5]indeno[7,1-bc]pyran-2-one, 11-[(2S)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-3,3a,5,5a,6,7,8,9,9a,10,11,14-dodecahydro-5,5,10-trimethyl-, (3aR,5aS,9aR,10S,11S,14aR)- [ACD/Index Name]
Rubriflordilactone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 285.7±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 767.33
ACD/KOC (pH 5.5): 4042.71
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 767.33
ACD/KOC (pH 7.4): 4042.71
Polar Surface Area: 71 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 349.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.93E-011 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):  0.3271
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001512 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5101
   Biowin2 (Non-Linear Model)     :   0.9048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6625  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6647
 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):  6.57E-009 Pa (4.93E-011 mm Hg)
  Log Koa (Koawin est  ): 14.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  456 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.9783 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.420 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.004E+004
      Log Koc:  4.699 

 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 = 2.516 (BCF = 327.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+009  hours   (1.093E+008 days)
    Half-Life from Model Lake : 2.862E+010  hours   (1.193E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00579         0.755        1000       
   Water     5.66            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  3.88            3.89e+004    0          
     Persistence Time: 5.17e+003 hr




                    

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