ChemSpider 2D Image | Methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoate | C23H29NO6

Methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoate

  • Molecular FormulaC23H29NO6
  • Average mass415.479 Da
  • Monoisotopic mass415.199493 Da
  • ChemSpider ID4946188

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,3E,5E,7E,9E)-2-Éthylidène-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-triméthyl-11-oxo-3,5,7,9-undécatétraénoate de méthyle [French] [ACD/IUPAC Name]
3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-[(3aS,6S,6aR)-hexahydro-3a-hydroxy-5-oxo-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-, methyl ester, (2E,3E,5E,7E,9E)- [ACD/Index Name]
Methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoate [ACD/IUPAC Name]
Methyl-(2E,3E,5E,7E,9E)-2-ethyliden-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl]-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoat [German] [ACD/IUPAC Name]
100079-50-3 [RN]
3,5,7,9-Undecatetraenoic acid, 2-ethylidene-11-(hexahydro-3a-hydroxy-5-oxo-2H-furo(3,2-b)pyrrol-6-yl)-4,6,10-trimethyl-11-oxo-, methyl ester, (3aS-(3aα,6α(2E,3E,5E,7E,9E),6aα))-
METHYL (2E,3E,5E,7E,9E)-11-[(3AS,6S,6AR)-3A-HYDROXY-5-OXO-TETRAHYDRO-2H-FURO[3,2-B]PYRROL-6-YL]-2-ETHYLIDENE-4,6,10-TRIMETHYL-11-OXOUNDECA-3,5,7,9-TETRAENOATE
Methyl 2-ethylidene-11-(hexahydro-3a-hydroxy-5-oxo-2H-furo(3,2-b)pyrrol-6-yl)-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoate (3aS-(3aα,6α(2E,3E,5E,7E,9E),6aα))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 357.6±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.82
ACD/KOC (pH 5.5): 571.00
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.81
ACD/KOC (pH 7.4): 570.88
Polar Surface Area: 102 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 347.9±3.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  4.48
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1995.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.930E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -17.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4096
   Biowin2 (Non-Linear Model)     :   0.1511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1237  (months      )
   Biowin4 (Primary Survey Model) :   3.4973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2368
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5434
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 20.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  1.32E+008 
   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 = 450.5842 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.091 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.625000 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.621 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    :  72
      Log Koc:  1.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.769 (BCF = 58.77)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+016  hours   (6.747E+014 days)
    Half-Life from Model Lake : 1.767E+017  hours   (7.36E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       5.21e-007       0.309        1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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