ChemSpider 2D Image | N-[(3-{2-[(1S,5S,8aR)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]glycine | C24H35NO5

N-[(3-{2-[(1S,5S,8aR)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]glycine

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID17462633
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

1-Naphthalenecarboxylic acid, 5-[2-[2-[[(carboxymethyl)amino]methyl]-3-furanyl]ethyl]decahydro-1,4a-dimethyl-6-methylene-, 1-methyl ester, (1S,4aR,5S)- [ACD/Index Name]
N-[(3-{2-[(1S,5S,8aR)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]ethyl}-2-furyl)methyl]glycin [German] [ACD/IUPAC Name]
N-[(3-{2-[(1S,5S,8aR)-5-(Méthoxycarbonyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthyl}-2-furyl)méthyl]glycine [French] [ACD/IUPAC Name]
N-[(3-{2-[(1S,5S,8aR)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)methyl]glycine [ACD/IUPAC Name]
2-(((3-(2-((1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethyl)furan-2-yl)methyl)amino)acetic acid
2-[[3-[2-[(1S,5S,8aR)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2-yl]methylamino]acetic acid
956949-21-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 267.1±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.76
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 11.96
    ACD/KOC (pH 5.5): 40.60
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 10.51
    ACD/KOC (pH 7.4): 35.68
    Polar Surface Area: 89 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 362.8±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) =  3.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  318.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
        Subcooled liquid VP: 2.43E-010 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):  0.01296
           log Kow used: 3.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.051075 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.72E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.087E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.74  (KowWin est)
      Log Kaw used:  -9.715  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.455
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6363
       Biowin2 (Non-Linear Model)     :   0.5107
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3066  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3044
       Biowin6 (MITI Non-Linear Model):   0.0281
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4714
     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):  3.24E-008 Pa (2.43E-010 mm Hg)
      Log Koa (Koawin est  ): 13.455
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  92.6 
           Octanol/air (Koa) model:  7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 269.1879 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.609 Min
       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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.507E+004
          Log Koc:  4.875 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 3.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.535E+008  hours   (1.056E+007 days)
        Half-Life from Model Lake : 2.765E+009  hours   (1.152E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.74  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.50  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       0.034           0.915        1000       
       Water     16.6            900          1000       
       Soil      81.2            1.8e+003     1000       
       Sediment  2.13            8.1e+003     0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

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