ChemSpider 2D Image | (2aS,7R,7aR,7bS)-7b-Hydroxy-7-{[(1R,2S,4aR,6S,8aR)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}hexahydrofuro[2,3,4-gh]pyrrolizine-2,6-dione | C23H31NO5

(2aS,7R,7aR,7bS)-7b-Hydroxy-7-{[(1R,2S,4aR,6S,8aR)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}hexahydrofuro[2,3,4-gh]pyrrolizine-2,6-dione

  • Molecular FormulaC23H31NO5
  • Average mass401.496 Da
  • Monoisotopic mass401.220215 Da
  • ChemSpider ID8106541

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2aS,7R,7aR,7bS)-7b-Hydroxy-7-{[(1R,2S,4aR,6S,8aR)-2,3,4a,6-tétraméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]carbonyl}hexahydrofuro[2,3,4-gh]pyrrolizine-2,6-dione [French] [ACD/IUPAC Name]
(2aS,7R,7aR,7bS)-7b-Hydroxy-7-{[(1R,2S,4aR,6S,8aR)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}hexahydrofuro[2,3,4-gh]pyrrolizine-2,6-dione [ACD/IUPAC Name]
(2aS,7R,7aR,7bS)-7b-Hydroxy-7-{[(1R,2S,4aR,6S,8aR)-2,3,4a,6-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]carbonyl}hexahydrofuro[2,3,4-gh]pyrrolizin-2,6-dion [German] [ACD/IUPAC Name]
Furo[2,3,4-gh]pyrrolizine-2,6-dione, hexahydro-7b-hydroxy-7-[[(1R,2S,4aR,6S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2,3,4a,6-tetramethyl-1-naphthalenyl]carbonyl]-, (2aS,7R,7aR,7bS)- [ACD/Index Name]
CJ-16,264

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.0±6.0 kJ/mol
Flash Point: 318.8±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.23
ACD/KOC (pH 5.5): 1528.77
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.47
ACD/KOC (pH 7.4): 1522.88
Polar Surface Area: 84 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 310.9±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-012 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):  4.307
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.999E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.5446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9512  (months      )
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4346
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3360
 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):  4.47E-010 Pa (3.35E-012 mm Hg)
  Log Koa (Koawin est  ): 17.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+003 
       Octanol/air (Koa) model:  1.68E+005 
   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 = 146.8373 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   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    :  518.7
      Log Koc:  2.715 

 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 = 1.863 (BCF = 72.94)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+013  hours   (6.398E+011 days)
    Half-Life from Model Lake : 1.675E+014  hours   (6.98E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000157        1.19         1000       
   Water     9.58            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.538           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement