ChemSpider 2D Image | (2E,4E,6R)-N-[(1R,3S,5R,7S)-5'-Hydroxy-6-oxodihydro-3'H-spiro[4,8-dioxatricyclo[5.1.0.0~3,5~]octane-2,2'-furan]-4'-yl]-4,6-dimethyl-2,4-dodecadienamide | C23H33NO6

(2E,4E,6R)-N-[(1R,3S,5R,7S)-5'-Hydroxy-6-oxodihydro-3'H-spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,2'-furan]-4'-yl]-4,6-dimethyl-2,4-dodecadienamide

  • Molecular FormulaC23H33NO6
  • Average mass419.511 Da
  • Monoisotopic mass419.230774 Da
  • ChemSpider ID4948148
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 8 defined stereocentres


More details:






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

(2E,4E,6R)-N-[(1R,3S,5R,7S)-5'-Hydroxy-6-oxodihydro-3'H-spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,2'-furan]-4'-yl]-4,6-dimethyl-2,4-dodecadienamide [ACD/IUPAC Name]
2,4-Dodecadienamide, N-[(1R,3S,5R,7S)-dihydro-5'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,2'(3'H)-furan]-4'-yl]-4,6-dimethyl-, (2E,4E,6R)- [ACD/Index Name]
(2E,4E,6R)-N-[(1'S,3'R,5'S,7'R)-5-HYDROXY-6'-OXO-4',8'-DIOXASPIRO[OXOLANE-2,2'-TRICYCLO[5.1.0.0,?]OCTANE]-4-YL]-4,6-DIMETHYLDODECA-2,4-DIENAMIDE
(6R)-N-((1'R,3'S,5'R,7'S)-5-Hydroxy-6'-oxodihydro-3H-4',8'-dioxaspiro[furan-2,2'-tricyclo[5.1.0.03,5]octan]-4-yl)-4,6-dimethyldodeca-2,4-dienamide
117184-53-9 [RN]
2,4-Dodecadienamide, N-(dihydro-5'-hydroxy-6-oxospiro(4,8-dioxatricyclo(5.1.0.0(3,5))octane-2,2'(3'H)-furan)-4'-yl)-4,6-dimethyl-
2,4-Dodecadienamide, N-(dihydro-5'-hydroxy-6-oxospiro(4,8-dioxatricyclo(5.1.0.0(sup 3,5))octane-2,2'(3'H)-furan)-4'-yl)-4,6-dimethyl-
Aranorosin
Aranorosine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 650.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 347.2±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.60
ACD/KOC (pH 5.5): 383.75
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.60
ACD/KOC (pH 7.4): 383.74
Polar Surface Area: 101 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 339.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-012 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):  0.5996
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.511E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -19.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1940
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2522
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7931
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 23.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  4.69E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5757 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.829E-004  L/mol-sec
  Ka Half-Life at pH 7:    1200.527  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.534 (BCF = 342)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.907E+017  hours   (2.461E+016 days)
    Half-Life from Model Lake : 6.444E+018  hours   (2.685E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.74e-008       0.569        1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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