ChemSpider 2D Image | Spirolucidine | C30H49N3O2

Spirolucidine

  • Molecular FormulaC30H49N3O2
  • Average mass483.729 Da
  • Monoisotopic mass483.382477 Da
  • ChemSpider ID390928

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-Acetyl-7-methyldecahydro-5-quinolinyl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.04,9]dodecane-2,2'-piperidin]-3'-one [ACD/IUPAC Name]
Spirolucidine
(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one
(1S,3R,4aS,6S,6'R,7R,8aR)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-3,10-dimethyloctahydro-2H,3'H-spiro[1,7-(epiminomethano)naphthalene-6,2'-piperidin]-3'-one
5659906 [Beilstein]
89647-79-0 [RN]

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

C09903 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 6.98
ACD/KOC (pH 7.4): 27.33
Polar Surface Area: 53 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 426.8±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-010 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):  0.03454
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.588E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6110  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6934
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 19.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  3.97E+006 
   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 = 280.6044 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.445 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.976E+005
      Log Koc:  5.902 

 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 = 3.286 (BCF = 1931)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+012  hours   (2.343E+011 days)
    Half-Life from Model Lake : 6.134E+013  hours   (2.556E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.94e-006       0.915        1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

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