ChemSpider 2D Image | (1R,3R,5S,6S,10R,11S)-3-Methyl-9-methylene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.0~3,5~.0~6,10~]hexadec-13(16)-en-11-yl methacrylate | C19H20O7

(1R,3R,5S,6S,10R,11S)-3-Methyl-9-methylene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl methacrylate

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID66123

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3R,5S,6S,10R,11S)-3-Methyl-9-methylen-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-ylmethacrylat [German] [ACD/IUPAC Name]
(1R,3R,5S,6S,10R,11S)-3-Methyl-9-methylene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl methacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (1aS,1bS,4aR,5S,10R,11aR)-1a,1b,3,4,4a,5,6,10,11,11a-decahydro-11a-methyl-4-methylene-3,8-dioxo-8H-10,7-methenofuro[2,3-f]oxireno[d]oxacycloundecin-5-yl ester [ACD/Index Name]
Méthacrylate de (1R,3R,5S,6S,10R,11S)-3-méthyl-9-méthylène-8,14-dioxo-4,7,15-trioxatétracyclo[11.2.1.03,5.06,10]hexadéc-13(16)-én-11-yle [French] [ACD/IUPAC Name]
13017-11-3 [RN]
Elephantoin
elephantopin
Elephantopinolide J
Germacra-1(10),11(13)-diene-12,14-dioic acid, 4,5-α-epoxy-2-β,6-α,8-α-trihydroxy-, 12,6:14,2-dilactone, methacrylate

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

C09403 [DBID]
NCI60_000002 [DBID]
NSC 100046 [DBID]
NSC 292206 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 262.3±30.2 °C
Index of Refraction: 1.569
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.81
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.81
Polar Surface Area: 91 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 268.2±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) =  0.39
    Log Kow (Exper. database match) =  0.69
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-008 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):  1380
       log Kow used: 0.69 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (exp database)
  Log Kaw used:  -10.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5672
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8738
   Biowin6 (MITI Non-Linear Model):   0.4403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1906
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.0769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2190 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.668750 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.845 Hrs
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1675
      Log Koc:  3.224 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (expkow database)

 Volatilization from Water:
    Henry LC:  3.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.91E+009  hours   (1.212E+008 days)
    Half-Life from Model Lake : 3.174E+010  hours   (1.323E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000161        1.46         1000       
   Water     43.4            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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