ChemSpider 2D Image | (3bR,4aS,7aR,12aS,12bR)-12-Acetyl-11-hydroxy-5-methyl-3b,4,4a,5,6,7,12,12a,12b,13-decahydrofuro[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-one | C22H24N2O5

(3bR,4aS,7aR,12aS,12bR)-12-Acetyl-11-hydroxy-5-methyl-3b,4,4a,5,6,7,12,12a,12b,13-decahydrofuro[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-one

  • Molecular FormulaC22H24N2O5
  • Average mass396.436 Da
  • Monoisotopic mass396.168518 Da
  • ChemSpider ID552727
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3bR,4aS,7aR,12aS,12bR)-12-Acetyl-11-hydroxy-5-methyl-3b,4,4a,5,6,7,12,12a,12b,13-decahydrofuro[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-on [German] [ACD/IUPAC Name]
(3bR,4aS,7aR,12aS,12bR)-12-Acetyl-11-hydroxy-5-methyl-3b,4,4a,5,6,7,12,12a,12b,13-decahydrofuro[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-one [ACD/IUPAC Name]
(3bR,4aS,7aR,12aS,12bR)-12-Acétyl-11-hydroxy-5-méthyl-3b,4,4a,5,6,7,12,12a,12b,13-décahydrofuro[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-one [French] [ACD/IUPAC Name]
Furo[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-one, 12-acetyl-3b,4,4a,5,6,7,12,12a,12b,13-decahydro-11-hydroxy-5-methyl-, (3bR,4aS,7aR,12aS,12bR)- [ACD/Index Name]
rel-(3bR,4aS,7aR,12aS,12bR)-12-acetyl-11-hydroxy-5-methyl-3b,4,4a,5,6,7,12,12a,12b,13-decahydrofuro[3',4':5,6]pyrano[3,4-a]pyrrolo[2,3-d]carbazol-3(1H)-one
11-Demethoxy-12-hydroxy-3-epi-myrtoidine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 686.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 369.1±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 268.8±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  5097
       log Kow used: -1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3224
   Biowin2 (Non-Linear Model)     :   0.0897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9899  (months      )
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2254
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0333
 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):  7.84E-009 Pa (5.88E-011 mm Hg)
  Log Koa (Koawin est  ): 15.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  953 
   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 = 211.4642 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968746 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  482.3
      Log Koc:  2.683 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+016  hours   (4.54E+014 days)
    Half-Life from Model Lake : 1.189E+017  hours   (4.952E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.05e-008       0.461        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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