ChemSpider 2D Image | Methyl (1S,4aR,5S)-5-[2-(2-{[acetyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate | C25H37NO4

Methyl (1S,4aR,5S)-5-[2-(2-{[acetyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID17465240
  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,4aR,5S)-5-[2-(2-{[Acétyl(méthyl)amino]méthyl}-3-furyl)éthyl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-[2-[(acetylmethylamino)methyl]-3-furanyl]ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S,4aR,5S)- [ACD/Index Name]
Methyl (1S,4aR,5S)-5-[2-(2-{[acetyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5S)-5-[2-(2-{[acetyl(methyl)amino]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
(1S,4aR,5S)-methyl 1,4a-dimethyl-5-(2-(2-((N-methylacetamido)methyl)furan-3-yl)ethyl)-6-methylenedecahydronaphthalene-1-carboxylate
956817-05-3 [RN]
methyl (1S,4aR,5S)-5-[2-[2-[[acetyl(methyl)amino]methyl]furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 504.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.9±30.1 °C
    Index of Refraction: 1.531
    Molar Refractivity: 117.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6179.87
    ACD/KOC (pH 5.5): 17995.94
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6179.88
    ACD/KOC (pH 7.4): 17995.96
    Polar Surface Area: 60 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 42.3±5.0 dyne/cm
    Molar Volume: 380.5±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) =  6.20
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  478.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
        Subcooled liquid VP: 9.69E-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):  0.01249
           log Kow used: 6.20 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.07139 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.648E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.20  (KowWin est)
      Log Kaw used:  -8.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.576
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6208
       Biowin2 (Non-Linear Model)     :   0.7328
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8677  (months      )
       Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1738
       Biowin6 (MITI Non-Linear Model):   0.0210
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5885
     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):  1.29E-005 Pa (9.69E-008 mm Hg)
      Log Koa (Koawin est  ): 14.576
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.232 
           Octanol/air (Koa) model:  92.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.893 
           Mackay model           :  0.949 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 209.9561 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.611 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.861E+005
          Log Koc:  5.768 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.813  years  
      Kb Half-Life at pH 7:      18.126  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.072 (BCF = 1.18e+004)
           log Kow used: 6.20 (estimated)
     Volatilization from Water:
        Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.159E+007  hours   (4.828E+005 days)
        Half-Life from Model Lake : 1.264E+008  hours   (5.267E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              92.84  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.07  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       0.00267         1.16         1000       
       Water     2.08            1.44e+003    1000       
       Soil      45.1            2.88e+003    1000       
       Sediment  52.9            1.3e+004     0          
         Persistence Time: 5.15e+003 hr

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