ChemSpider 2D Image | J59T2407WZ | C15H22O4

J59T2407WZ

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID10261096

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4S,5R,8S,9R,12S,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-on [German] [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,12S,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one [ACD/IUPAC Name]
(1S,4S,5R,8S,9R,12S,13R)-1,5,9-Triméthyl-11,14,15-trioxatétracyclo[10.2.1.04,13.08,13]pentadécan-10-one [French] [ACD/IUPAC Name]
(3R,3AS,3a1R,6R,6aS,9S,10aS)-3,6,9-trimethyldecahydro-2H-3a1,9-epoxyoxepino[4,3,2-ij]isochromen-2-one
(3R,3aS,6R,6aS,10aS,10bR)-3,6,9-trimethyloctahydro-9,10b-epoxyoxepino[4,3,2-ij]isochromen-2(3H,10aH)-one
10aH-9,10b-epoxypyrano[4,3,2-jk][2]benzoxepin-2(3H)-one, octahydro-3,6,9-trimethyl-, (3R,3aS,6R,6aS,10aS,10bR)-
10aH-9,10b-Epoxypyrano[4,3,2-jk][2]benzoxepin-2(3H)-one, octahydro-3,6,9-trimethyl-, (3R,3aS,6R,6aS,9S,10aS,10bR)- [ACD/Index Name]
2-deoxy-Artemisinin
2-DEOXYARTEMISININ
72826-63-2 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 387.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 171.5±26.5 °C
    Index of Refraction: 1.535
    Molar Refractivity: 68.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.73
    ACD/KOC (pH 5.5): 634.51
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.73
    ACD/KOC (pH 7.4): 634.51
    Polar Surface Area: 45 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 220.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-006  (Modified Grain method)
    Subcooled liquid VP: 6.29E-005 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):  95.52
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -6.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2677
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5440
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6965
 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):  0.00839 Pa (6.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.000309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7036 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.57
      Log Koc:  1.551 

 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 = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.81E+004  hours   (4088 days)
    Half-Life from Model Lake :  1.07E+006  hours   (4.46E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0523          3.39         1000       
   Water     16.7            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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