ChemSpider 2D Image | 4-({(1R,2R,4aS,5S,8aS)-2-Hydroxy-1,4a-dimethyl-6-methylene-5-[(2E)-2-(2-oxo-3(2H)-furanylidene)ethyl]decahydro-1-naphthalenyl}methoxy)-4-oxobutanoic acid | C24H32O7

4-({(1R,2R,4aS,5S,8aS)-2-Hydroxy-1,4a-dimethyl-6-methylene-5-[(2E)-2-(2-oxo-3(2H)-furanylidene)ethyl]decahydro-1-naphthalenyl}methoxy)-4-oxobutanoic acid

  • Molecular FormulaC24H32O7
  • Average mass432.507 Da
  • Monoisotopic mass432.214813 Da
  • ChemSpider ID4943175
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4-({(1R,2R,4aS,5S,8aS)-2-Hydroxy-1,4a-dimethyl-6-methylen-5-[(2E)-2-(2-oxo-3(2H)-furanyliden)ethyl]decahydro-1-naphthalinyl}methoxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-({(1R,2R,4aS,5S,8aS)-2-Hydroxy-1,4a-dimethyl-6-methylene-5-[(2E)-2-(2-oxo-3(2H)-furanylidene)ethyl]decahydro-1-naphthalenyl}methoxy)-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-({(1R,2R,4aS,5S,8aS)-2-hydroxy-1,4a-diméthyl-6-méthylène-5-[(2E)-2-(2-oxo-3(2H)-furanylidène)éthyl]décahydro-1-naphtalényl}méthoxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[[(1R,2R,4aS,5S,8aS)-decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[(2E)-2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl] ester [ACD/Index Name]
138898-72-3 [RN]
5-Dasm
Butanedioic acid, mono((decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-(2-(2-oxo-3(2H)-furanylidene)ethyl)-1-naphthalenyl)methyl) ester, (1R-(1α,2α,4aα,5β(E),8aβ))-
DEHYDROANDROGRAPHOLIDE 5-SUCCINIC ACID MONO ESTER
Dehydroandrographolide 5-succinic acid monoester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 209.5±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 12.61
ACD/KOC (pH 5.5): 103.30
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 110 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 347.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-015  (Modified Grain method)
    Subcooled liquid VP: 6.26E-013 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):  13.86
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5986 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.198E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7536
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9361
   Biowin6 (MITI Non-Linear Model):   0.5807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0464
 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):  8.35E-011 Pa (6.26E-013 mm Hg)
  Log Koa (Koawin est  ): 16.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  5.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3049 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.465000 E-17 cm3/molecule-sec
      Half-Life =     0.177 Days (at 7E11 mol/cm3)
      Half-Life =      4.254 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    :  305.4
      Log Koc:  2.485 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.256E+011  hours   (1.357E+010 days)
    Half-Life from Model Lake : 3.552E+012  hours   (1.48E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0288          1.25         1000       
   Water     14.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.27            8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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