ChemSpider 2D Image | 1-[4-({[(3R,5aS,6R,9R,10S,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}methyl)benzyl]piperidine | C28H41NO5

1-[4-({[(3R,5aS,6R,9R,10S,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}methyl)benzyl]piperidine

  • Molecular FormulaC28H41NO5
  • Average mass471.629 Da
  • Monoisotopic mass471.298462 Da
  • ChemSpider ID8775859

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

1-[4-({[(1R,4S,5R,9R,10S,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)benzyl]piperidin [German] [ACD/IUPAC Name]
1-[4-({[(1R,4S,5R,9R,10S,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}methyl)benzyl]piperidine [ACD/IUPAC Name]
1-[4-({[(1R,4S,5R,9R,10S,13R)-1,5,9-Triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}méthyl)benzyl]pipéridine [French] [ACD/IUPAC Name]
1-[4-({[(3R,5aS,6R,9R,10S,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}methyl)benzyl]piperidine
Piperidine, 1-[[4-[[[(3R,5aS,6R,9R,10S,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]methyl]phenyl]methyl]- [ACD/Index Name]
1-{[4-({[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}methyl)phenyl]methyl}piperidine
10-β-[[p-(Morpholinomethyl)benzyl]oxy]dihydro-artemisinin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345055/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 141.9±27.3 °C
Index of Refraction: 1.576
Molar Refractivity: 130.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 18.15
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 153.20
ACD/KOC (pH 7.4): 476.28
Polar Surface Area: 49 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 395.3±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-011  (Modified Grain method)
    Subcooled liquid VP: 7.9E-009 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):  0.1049
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095707 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 :   8.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -11.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0922
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4519  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5432  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4613
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1575
 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):  1.05E-006 Pa (7.9E-009 mm Hg)
  Log Koa (Koawin est  ): 17.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85 
       Octanol/air (Koa) model:  5.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5214 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.635E+005
      Log Koc:  5.214 

 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 = 3.829 (BCF = 6747)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+010  hours   (6.168E+008 days)
    Half-Life from Model Lake : 1.615E+011  hours   (6.728E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       1.54e-005       1.69         1000       
   Water     1.35            4.32e+003    1000       
   Soil      62.7            8.64e+003    1000       
   Sediment  36              3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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