ChemSpider 2D Image | (2R,3R,5S,9S,11S)-3-Hydroxy-2,11-dimethyl-6-methylene-7-oxo-8,12,13-trioxatetracyclo[,10~.0~5,9~]pentadec-14-en-2-yl (2E)-2-methyl-2-butenoate | C20H24O7

(2R,3R,5S,9S,11S)-3-Hydroxy-2,11-dimethyl-6-methylene-7-oxo-8,12,13-trioxatetracyclo[,10.05,9]pentadec-14-en-2-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC20H24O7
  • Average mass376.400 Da
  • Monoisotopic mass376.152191 Da
  • ChemSpider ID4943146
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de (2R,3R,5S,9S,11S)-3-hydroxy-2,11-diméthyl-6-méthylène-7-oxo-8,12,13-trioxatétracyclo[,10.05,9]pentadéc-14-én-2-yle [French] [ACD/IUPAC Name]
(2R,3R,5S,9S,11S)-3-Hydroxy-2,11-dimethyl-6-methylen-7-oxo-8,12,13-trioxatetracyclo[,10.05,9]pentadec-14-en-2-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2R,3R,5S,9S,11S)-3-Hydroxy-2,11-dimethyl-6-methylene-7-oxo-8,12,13-trioxatetracyclo[,10.05,9]pentadec-14-en-2-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aS,5R,6R,9S,9bS)-2,3,3a,5,6,9,9a,9b-octahydro-5-hydroxy-6,9-dimethyl-3-methylene-2-oxo-4H-6a,9-ethenofuro[2',3':3,4]cyclohepta[1,2-c][1,2]dioxol-6-yl ester, (2E)- [ACD/Index Name]
134954-21-5 [RN]
2-Butenoic acid, 2-methyl-, 2,3,3a,5,6,9,9a,9b-octahydro-5-hydroxy-6,9-dimethyl-3-methylene-2-oxo-4H-6a,9-ethenofuro(2',3':3,4)cyclohepta(1,2-c)(1,2)dioxol-6-yl ester, (3aS-(3aα,5α,6α(E),6aβ,9β,9aα,9bβ))-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 180.3±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.40
ACD/KOC (pH 5.5): 428.83
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.40
ACD/KOC (pH 7.4): 428.83
Polar Surface Area: 91 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 283.2±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-012  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  1166
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5113 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.086E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5236
   Biowin2 (Non-Linear Model)     :   0.8546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7459
   Biowin6 (MITI Non-Linear Model):   0.2128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3383
 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):  9.87E-008 Pa (7.4E-010 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5998 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.706250 E-17 cm3/molecule-sec
      Half-Life =     0.132 Days (at 7E11 mol/cm3)
      Half-Life =      3.159 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1523
      Log Koc:  3.183 

 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 = 0.269 (BCF = 1.858)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.514E+009  hours   (2.298E+008 days)
    Half-Life from Model Lake : 6.015E+010  hours   (2.506E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00314         1.25         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.33e+003 hr


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