ChemSpider 2D Image | (3aR,8aR,9aR)-8a-Methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one | C25H39NO3

(3aR,8aR,9aR)-8a-Methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one

  • Molecular FormulaC25H39NO3
  • Average mass401.582 Da
  • Monoisotopic mass401.292999 Da
  • ChemSpider ID17462011

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

(3aR,8aR,9aR)-8a-Methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one [ACD/IUPAC Name]
Spiro[naphtho[2,3-b]furan-5(2H),2'-oxiran]-2-one, decahydro-8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-, (3aR,8aR,9aR)- [ACD/Index Name]
(3aR,8aR,9aR)-8a-methyl-3-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
1214622-81-7 [RN]
MolPort-002-512-487
STOCK1N-18346

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.5±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.02
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 20.18
Polar Surface Area: 42 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 345.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-007 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):  1.93
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -7.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3400  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5858  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3588
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9563
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6333 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.168E+004
      Log Koc:  4.912 

 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 = 3.086 (BCF = 1218)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+006  hours   (9.493E+004 days)
    Half-Life from Model Lake : 2.485E+007  hours   (1.036E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00557         3.58         1000       
   Water     3.34            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  13.6            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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