ChemSpider 2D Image | (3aR,8aR,9aR)-3-({[2-(1H-Imidazol-5-yl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one | C20H29N3O2

(3aR,8aR,9aR)-3-({[2-(1H-Imidazol-5-yl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID17463860
  • 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-(1H-Imidazol-5-yl)ethyl]amino}methyl)-8a-methyl-5-methylendecahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,8aR,9aR)-3-({[2-(1H-Imidazol-5-yl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,8aR,9aR)-3-({[2-(1H-Imidazol-5-yl)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-(1H-imidazol-5-yl)ethyl]amino]methyl]-8a-methyl-5-methylene-, (3aR,8aR,9aR)- [ACD/Index Name]
(3aR,8aR,9aR)-3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
956993-36-5 [RN]
MolPort-002-517-287
STOCK1N-36339

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 577.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.2±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 96.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.88
    Polar Surface Area: 67 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 292.9±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) =  2.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  545.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
        Subcooled liquid VP: 1.95E-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):  806.7
           log Kow used: 2.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.461 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.68E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.162E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.26  (KowWin est)
      Log Kaw used:  -9.564  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.824
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7828
       Biowin2 (Non-Linear Model)     :   0.8980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3178  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4025  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3557
       Biowin6 (MITI Non-Linear Model):   0.0426
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0786
     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):  2.6E-007 Pa (1.95E-009 mm Hg)
      Log Koa (Koawin est  ): 11.824
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.5 
           Octanol/air (Koa) model:  0.164 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.929 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 242.1730 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.530 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): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.288E+004
          Log Koc:  4.517 
    
     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 = 1.043 (BCF = 11.03)
           log Kow used: 2.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.624E+008  hours   (6.768E+006 days)
        Half-Life from Model Lake : 1.772E+009  hours   (7.383E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.57  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.47  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       0.0227          1.01         1000       
       Water     21.9            900          1000       
       Soil      78              1.8e+003     1000       
       Sediment  0.12            8.1e+003     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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