ChemSpider 2D Image | (1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3-(hydroxymethyl)-6,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-y l (2E)-3-phenylacrylate | C29H36O6

(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3-(hydroxymethyl)-6,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-y l (2E)-3-phenylacrylate

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID9693408

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3-(hydroxymethyl)-6,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-y l (2E)-3-phenylacrylate [ACD/IUPAC Name]
(1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-Hydroxy-3-(hydroxymethyl)-6,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-y l-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2E)-3-Phénylacrylate de (1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-2-hydroxy-3-(hydroxyméthyl)-6,8,8,10a-tétraméthyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodécahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycl oundéca[1,2-b]oxirén-4a-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1aR,1bR,2S,3R,4aR,6E,7aR,8aS,10aR)-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-2-hydroxy-3-(hydroxymethyl)-6,8,8,10a-tetramethyl-5-oxo-4aH-cyclopenta[10,11]cyclopropa[5,6] cycloundec[1,2-b]oxiren-4a-yl ester, (2E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522765/
LATILAGASCENE B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 208.4±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1357.67
ACD/KOC (pH 5.5): 6082.09
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1357.67
ACD/KOC (pH 7.4): 6082.09
Polar Surface Area: 96 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 381.5±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-016  (Modified Grain method)
    Subcooled liquid VP: 6.91E-014 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):  0.05962
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2462
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9517  (months      )
   Biowin4 (Primary Survey Model) :   3.1548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5150
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2735
 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):  9.21E-012 Pa (6.91E-014 mm Hg)
  Log Koa (Koawin est  ): 19.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+005 
       Octanol/air (Koa) model:  2.63E+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 = 128.8593 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 131.5193 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.996 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.443749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.257 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.897 Hrs (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    :  358
      Log Koc:  2.554 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.541E-004  L/mol-sec
  Kb Half-Life at pH 8:      86.435  years  
  Kb Half-Life at pH 7:     864.355  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.695E+000  L/mol-sec
  Ka Half-Life at pH 7:      21.708  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.440 (BCF = 275.5)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.755E+012  hours   (2.815E+011 days)
    Half-Life from Model Lake :  7.37E+013  hours   (3.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0102          1.24         1000       
   Water     7.59            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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