ChemSpider 2D Image | 4-[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]morpholine | C27H39NO6

4-[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]morpholine

  • Molecular FormulaC27H39NO6
  • Average mass473.602 Da
  • Monoisotopic mass473.277740 Da
  • ChemSpider ID8965985

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

4-[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]morpholin [German] [ACD/IUPAC Name]
4-[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]morpholine [ACD/IUPAC Name]
4-[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]morpholine [French] [ACD/IUPAC Name]
4-[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]morpholine
Morpholine, 4-[[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]
10-β-[[p-(Morpholinomethyl)benzyl]oxy]dihydro-artemisinin
4-{[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}morpholine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL343806/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 145.7±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 69.31
ACD/KOC (pH 5.5): 351.37
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 765.06
ACD/KOC (pH 7.4): 3878.61
Polar Surface Area: 59 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 385.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-011  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  3.168
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38742 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 :   5.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.540E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -13.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4405
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5306  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4854
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2947
 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):  8.76E-007 Pa (6.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  1.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7332 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8897
      Log Koc:  3.949 

 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 = 2.483 (BCF = 304.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+012  hours   (9.298E+010 days)
    Half-Life from Model Lake : 2.434E+013  hours   (1.014E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       1.9e-007        1.28         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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