ChemSpider 2D Image | ?-arteether | C17H28O5

?-arteether

  • Molecular FormulaC17H28O5
  • Average mass312.401 Da
  • Monoisotopic mass312.193665 Da
  • ChemSpider ID139150

  • 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)-10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan [German] [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,10R,12R,13R)-10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,10R,12R,13R)-10-Éthoxy-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécane [French] [ACD/IUPAC Name]
(5aS,6R,8aS,9R,10R,12R,12aR)-10-ethoxy-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene
?-arteether
3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10R,12R,12aR)-
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10R,12R,12aR)- [ACD/Index Name]
82534-75-6 [RN]
10-ethoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10R,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
a-Arteether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R6TF0B136Q [DBID]
UNII:R6TF0B136Q [DBID]
UNII-R6TF0B136Q [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 146.0±27.8 °C
Index of Refraction: 1.516
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.39
ACD/KOC (pH 5.5): 1606.56
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.39
ACD/KOC (pH 7.4): 1606.56
Polar Surface Area: 46 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 268.8±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) =  3.55
    Log Kow (Exper. database match) =  3.89
       Exper. Ref:  Ramu,K & Baker,JK (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  4.947
       log Kow used: 3.89 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (exp database)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0585  (months      )
   Biowin4 (Primary Survey Model) :   3.0609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1270
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1398
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 10.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8012 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.1
      Log Koc:  2.413 

 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 = 2.295 (BCF = 197.4)
       log Kow used: 3.89 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.139E+005  hours   (1.725E+004 days)
    Half-Life from Model Lake : 4.516E+006  hours   (1.882E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0109          5.6          1000       
   Water     9               1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.06            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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