ChemSpider 2D Image | Methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.0~4,9~]pentadeca-2,7,13-triene-2-carboxylate | C28H36N2O6

Methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate

  • Molecular FormulaC28H36N2O6
  • Average mass496.595 Da
  • Monoisotopic mass496.257324 Da
  • ChemSpider ID4586055
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2E,4S,5R,9R,11S,12S)-1-Hydroxy-5-isopropyl-8,12-diméthyl-11-{[(2E)-3-(1-méthyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadéca-2,7,13-triène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
7,10-epoxybenzocyclodecene-6-carboxylic acid, 3,4,4a,7,10,11,12,12a-octahydro-7-hydroxy-1,10-dimethyl-4-(1-methylethyl)-11-[[(2E)-3-(1-methyl-1H-imidazol-4-yl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (4R,4aS,5E,7R,10S,11S,12aR)-
7,10-Epoxybenzocyclodecene-6-carboxylic acid, 3,4,4a,7,10,11,12,12a-octahydro-7-hydroxy-1,10-dimethyl-4-(1-methylethyl)-11-[[(2E)-3-(1-methyl-1H-imidazol-4-yl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (4R,4aS,5E,7R,10S,11S,12aR)- [ACD/Index Name]
Methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate [ACD/IUPAC Name]
methyl (4R,4aS,5E,7R,10S,11S,12aR)-7-hydroxy-1,10-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)prop-2-enoyl]oxy}-4-(propan-2-yl)-3,4,4a,7,10,11,12,12a-octahydro-7,10-epoxybenzo[10]annulene-6-carboxylate
Methyl-(1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-carboxylat [German] [ACD/IUPAC Name]
(E)-(1R,4S,5R,9R,11S,12S)-1-Hydroxy-5-isopropyl-8,12-dimethyl-11-[(E)-3-(1-methyl-1H-imidazol-4-yl)-acryloyloxy]-15-oxa-tricyclo[10.2.1.0*4,9*]pentadeca-2,7,13-triene-2-carboxylic acid methyl ester
(Z)-sarcodictyin A
113540-81-1 [RN]
1-Hydroxy-5-isopropyl-8,12-dimethyl-11-[3-(1-methyl-1H-imidazol-4-yl)-acryloyloxy]-15-oxa-tricyclo[10.2.1.0^4,9]pentadeca-2,7,13-triene-2-carboxylic acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 659.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 352.4±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 253.12
ACD/KOC (pH 5.5): 1506.64
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.90
ACD/KOC (pH 7.4): 2933.94
Polar Surface Area: 100 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 401.1±7.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 3.72E-013 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):  0.05454
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -13.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1443
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9492  (months      )
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1535
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1034
 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):  4.96E-011 Pa (3.72E-013 mm Hg)
  Log Koa (Koawin est  ): 18.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+004 
       Octanol/air (Koa) model:  1.26E+006 
   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 = 256.5317 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 259.1917 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   30.020 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.712 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.362499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    46.412498 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    36.379 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    35.556 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1867
      Log Koc:  3.271 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.332E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.417  years  
  Kb Half-Life at pH 7:      94.172  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.033 (BCF = 1078)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.883E+012  hours   (1.618E+011 days)
    Half-Life from Model Lake : 4.236E+013  hours   (1.765E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00341         0.378        1000       
   Water     7.97            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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