ChemSpider 2D Image | (3aR,5R,8aR,9aR)-3-{[(3-Methoxypropyl)amino]methyl}-8a-methyldecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one | C19H31NO4

(3aR,5R,8aR,9aR)-3-{[(3-Methoxypropyl)amino]methyl}-8a-methyldecahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one

  • Molecular FormulaC19H31NO4
  • Average mass337.454 Da
  • Monoisotopic mass337.225311 Da
  • ChemSpider ID17462415

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3aR,5R,8aR,9aR)-3-{[(3-Methoxypropyl)amino]methyl}-8a-methyldecahydro-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-3-[[(3-methoxypropyl)amino]methyl]-8a-methyl-, (3aR,5R,8aR,9aR)- [ACD/Index Name]
(3aR,5R,8aR,9aR)-3-[(3-methoxypropylamino)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
956975-94-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 494.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.6±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 90.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): -1.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.08
    Polar Surface Area: 60 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 43.9±5.0 dyne/cm
    Molar Volume: 292.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-006 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):  7500
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  985.53 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 :   2.58E-012  atm-m3/mole
   Group Method:   8.68E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1477
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1765  (months      )
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5900
   Biowin6 (MITI Non-Linear Model):   0.1403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6152
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6363 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.6
      Log Koc:  2.694 

 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 = 0.202 (BCF = 1.592)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.169E+008  hours   (1.737E+007 days)
    Half-Life from Model Lake : 4.548E+009  hours   (1.895E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.65e-005       2.09         1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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