ChemSpider 2D Image | (3aR,8aR,9aR)-3-({[2-(2-Methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one | C24H33NO3

(3aR,8aR,9aR)-3-({[2-(2-Methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID17463657
  • defined stereocentres - 3 of 5 defined stereocentres


More details:






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

(3aR,8aR,9aR)-3-({[2-(2-Methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylendecahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,8aR,9aR)-3-({[2-(2-Methoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,8aR,9aR)-3-({[2-(2-Méthoxyphényl)éthyl]amino}méthyl)-8a-méthyl-5-méthylènedécahydronaphto[2,3-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-2(3H)-one, decahydro-3-[[[2-(2-methoxyphenyl)ethyl]amino]methyl]-8a-methyl-5-methylene-, (3aR,8aR,9aR)- [ACD/Index Name]
(3aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
957005-66-2 [RN]
C24H33NO3
MolPort-002-516-806
STOCK1N-35092

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 5.41
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 20.26
ACD/KOC (pH 7.4): 95.56
Polar Surface Area: 48 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 341.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-010  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  6.728
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07523 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 :   5.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8956
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1712  (months      )
   Biowin4 (Primary Survey Model) :   3.4218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4486
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1710
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 12.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.7467 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.066E+005
      Log Koc:  5.609 

 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 = 2.697 (BCF = 497.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+006  hours   (8.426E+004 days)
    Half-Life from Model Lake : 2.206E+007  hours   (9.192E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0226          1.34         1000       
   Water     10.6            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  8.52            1.3e+004     0          
     Persistence Time: 2.1e+003 hr




                    

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