ChemSpider 2D Image | Deoxyandrographolide | C20H30O4

Deoxyandrographolide

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID9798909
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

14-Deoxyandrographolide
2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]- [ACD/Index Name]
3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]ethyl}-2(5H)-furanon [German] [ACD/IUPAC Name]
3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]éthyl}-2(5H)-furanone [French] [ACD/IUPAC Name]
3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2(5H)-furanone [ACD/IUPAC Name]
3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl]ethyl}furan-2(5H)-one
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}furan-2(5H)-one
4176-97-0 [RN]
Deoxyandrographolide
[4176-97-0] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±6.0 kJ/mol
    Flash Point: 177.3±23.6 °C
    Index of Refraction: 1.552
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.07
    ACD/KOC (pH 5.5): 947.38
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.07
    ACD/KOC (pH 7.4): 947.38
    Polar Surface Area: 67 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 46.7±5.0 dyne/cm
    Molar Volume: 290.0±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) =  3.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  477.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.13E-012  (Modified Grain method)
        Subcooled liquid VP: 3.1E-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):  8.904
           log Kow used: 3.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21.432 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.21E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.535E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.44  (KowWin est)
      Log Kaw used:  -7.306  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.746
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7121
       Biowin2 (Non-Linear Model)     :   0.7555
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8220
       Biowin6 (MITI Non-Linear Model):   0.5817
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1785
     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):  4.13E-008 Pa (3.1E-010 mm Hg)
      Log Koa (Koawin est  ): 10.746
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  72.6 
           Octanol/air (Koa) model:  0.0137 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.522 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 112.1744 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.144 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
          Half-Life =     0.133 Days (at 7E11 mol/cm3)
          Half-Life =      3.200 Hrs
       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    :  198.5
          Log Koc:  2.298 
    
     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 = 1.947 (BCF = 88.53)
           log Kow used: 3.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.849E+005  hours   (3.687E+004 days)
        Half-Life from Model Lake : 9.654E+006  hours   (4.022E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.74  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.56  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       0.0545          1.33         1000       
       Water     17.7            900          1000       
       Soil      81.2            1.8e+003     1000       
       Sediment  1.11            8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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