ChemSpider 2D Image | tuberostemonine | C22H33NO4

tuberostemonine

  • Molecular FormulaC22H33NO4
  • Average mass375.502 Da
  • Monoisotopic mass375.240967 Da
  • ChemSpider ID91061

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-8-Ethyl-11-methyl-2-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-on [German] [ACD/IUPAC Name]
(2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-8-Ethyl-11-methyl-2-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one [ACD/IUPAC Name]
(2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-8-Éthyl-11-méthyl-2-[(2S,4S)-4-méthyl-5-oxotétrahydro-2-furanyl]dodécahydroazépino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one [French] [ACD/IUPAC Name]
(2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-8-Ethyl-11-methyl-2-[(2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl]dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one
6879-01-2 [RN]
Azepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)- [ACD/Index Name]
tuberostemonine
(2S,31R,7aR,8R,8aS,11S,11aS,11bR)-8-ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one
[6879-01-2] [RN]
BS-17448
More...

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

02.01.6879 [DBID]
NSC 366235 [DBID]
TimTec1_001671 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 554.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.0±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 101.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.44
    ACD/KOC (pH 7.4): 16.86
    Polar Surface Area: 56 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 314.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  401.9
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7119
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4334
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 10.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.0061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1199 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7101
      Log Koc:  3.851 

 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 = 1.140 (BCF = 13.81)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.688E+006  hours   (1.953E+005 days)
    Half-Life from Model Lake : 5.114E+007  hours   (2.131E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0698          3.29         1000       
   Water     20.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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