ChemSpider 2D Image | (1R,2Z,4R,8R,9R,11S)-1-Hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradeca-2,12-dien-9-yl (2Z)-2-(acetoxymethyl)-2-butenoate | C22H26O8

(1R,2Z,4R,8R,9R,11S)-1-Hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl (2Z)-2-(acetoxymethyl)-2-butenoate

  • Molecular FormulaC22H26O8
  • Average mass418.437 Da
  • Monoisotopic mass418.162781 Da
  • ChemSpider ID4530021
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,2Z,4R,8R,9R,11S)-1-Hydroxy-2,11-dimethyl-7-methylen-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl-(2Z)-2-(acetoxymethyl)-2-butenoat [German] [ACD/IUPAC Name]
(1R,2Z,4R,8R,9R,11S)-1-Hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl (2Z)-2-(acetoxymethyl)-2-butenoate [ACD/IUPAC Name]
(2Z)-2-(Acétoxyméthyl)-2-buténoate de (1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-diméthyl-7-méthylène-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tétradéca-2,12-dién-9-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-[(acetyloxy)methyl]-, (3aR,4R,6S,9R,10Z,11aR)-2,3,3a,4,5,6,9,11a-octahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester, (2Z)- [ACD/Index Name]
34175-79-6 [RN]
liatrin
Liatris lactone

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

NSC135034 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 200.5±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.13
ACD/KOC (pH 5.5): 388.82
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.12
ACD/KOC (pH 7.4): 388.72
Polar Surface Area: 108 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 323.3±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) =  1.67
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-010 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):  733
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3557
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7804
   Biowin6 (MITI Non-Linear Model):   0.2692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3092
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 14.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  204 
   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 = 207.1684 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.099998 E-17 cm3/molecule-sec
      Half-Life =     0.071 Days (at 7E11 mol/cm3)
      Half-Life =      1.708 Hrs
   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    :  450.5
      Log Koc:  2.654 

 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 = 0.216 (BCF = 1.646)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  4.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+012  hours   (1.094E+011 days)
    Half-Life from Model Lake : 2.865E+013  hours   (1.194E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.39e-005       0.718        1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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