ChemSpider 2D Image | Stemoninine | C22H31NO5

Stemoninine

  • Molecular FormulaC22H31NO5
  • Average mass389.485 Da
  • Monoisotopic mass389.220215 Da
  • ChemSpider ID13115368
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1'S,2R,3a'R,8'S,10a'S,10b'R)-1'-Ethyl-4-methyl-8'-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]-1',3a',4',5',6',8',9',10',10a',10b'-decahydro-5H-spiro[furan-2,2'-furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one [ACD/IUPAC Name]
Spiro[furan-2(5H),2'-[2H]furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (1'S,2R,3a'R,8'S,10a 'S,10b'R)- [ACD/Index Name]
Stemoninine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.66
Polar Surface Area: 65 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 312.3±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):  525.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-011  (Modified Grain method)
    Subcooled liquid VP: 6.22E-009 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):  51.85
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1739
   Biowin2 (Non-Linear Model)     :   0.1495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1433  (months      )
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2167
 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):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  86.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0182 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3239
      Log Koc:  3.510 

 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 = 1.864 (BCF = 73.2)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.755E+009  hours   (3.231E+008 days)
    Half-Life from Model Lake :  8.46E+010  hours   (3.525E+009 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       0.000154        2.08         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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