ChemSpider 2D Image | Dihydroartemisinin | C15H24O5

Dihydroartemisinin

  • Molecular FormulaC15H24O5
  • Average mass284.348 Da
  • Monoisotopic mass284.162384 Da
  • ChemSpider ID9533004

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol [German] [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécan-10-ol [French] [ACD/IUPAC Name]
?-dihydroartemisinin
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10R,12R,12aR)- [ACD/Index Name]
71939-50-9 [RN]
81496-81-3 [RN]
Dihydroartemisinin [Wiki]
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

X0UIV26ABX [DBID]
UNII:X0UIV26ABX [DBID]
UNII-X0UIV26ABX [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 375.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±6.0 kJ/mol
    Flash Point: 181.0±27.9 °C
    Index of Refraction: 1.543
    Molar Refractivity: 71.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.51
    ACD/KOC (pH 5.5): 465.98
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.51
    ACD/KOC (pH 7.4): 465.97
    Polar Surface Area: 57 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 227.6±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) =  1.86
    Log Kow (Exper. database match) =  2.19
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    Subcooled liquid VP: 2.44E-006 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):  659.9
       log Kow used: 2.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (exp database)
  Log Kaw used:  -9.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3203
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6962
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9797 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.41
      Log Koc:  1.607 

 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 = 0.986 (BCF = 9.689)
       log Kow used: 2.19 (expkow database)

 Volatilization from Water:
    Henry LC:  5.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.676E+008  hours   (6.984E+006 days)
    Half-Life from Model Lake : 1.829E+009  hours   (7.619E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       7.33e-005       3.13         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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