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, version: 14.00

    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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