ChemSpider 2D Image | Artemisone | C19H31NO6S

Artemisone

  • Molecular FormulaC19H31NO6S
  • Average mass401.517 Da
  • Monoisotopic mass401.187195 Da
  • ChemSpider ID9706240
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

1,1-Dioxyde de 4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]thiomorpholine [French] [ACD/IUPAC Name]
255730-18-8 [RN]
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]thiomorpholin-1,1-dioxid [German] [ACD/IUPAC Name]
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]thiomorpholine 1,1-dioxide [ACD/IUPAC Name]
artemisona [Spanish] [INN]
Artemisone [INN]
artémisone [French] [INN]
artemisonum [Latin] [INN]
Thiomorpholine, 4-[(3R,5aS,6R,8aS,9R,10R,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]-, 1,1-dioxide [ACD/Index Name]
UNII-796LMW5BUZ
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.07
ACD/KOC (pH 5.5): 713.27
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.27
ACD/KOC (pH 7.4): 715.42
Polar Surface Area: 83 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 301.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 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):  1543
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  469.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.156E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -11.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7114
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6541  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1953
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3839
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  2.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.5531 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.360 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3180
      Log Koc:  3.502 

 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 = 0.469 (BCF = 2.943)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+010  hours   (6.188E+008 days)
    Half-Life from Model Lake :  1.62E+011  hours   (6.75E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.71e-006       0.945        1000       
   Water     36.8            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.09e+003 hr




                    

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