ChemSpider 2D Image | (1S,5R,6S,7S,8S)-3-Allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxobicyclo[3.2.1]oct-2-en-8-yl acetate | C23H28O6

(1S,5R,6S,7S,8S)-3-Allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxobicyclo[3.2.1]oct-2-en-8-yl acetate

  • Molecular FormulaC23H28O6
  • Average mass400.465 Da
  • Monoisotopic mass400.188599 Da
  • ChemSpider ID8267923

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,5R,6S,7S,8S)-3-Allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxobicyclo[3.2.1]oct-2-en-8-yl acetate [ACD/IUPAC Name]
(1S,5R,6S,7S,8S)-3-Allyl-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxobicyclo[3.2.1]oct-2-en-8-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,5R,6S,7S,8S)-3-allyl-6-(3,4-diméthoxyphényl)-1-méthoxy-7-méthyl-4-oxobicyclo[3.2.1]oct-2-én-8-yle [French] [ACD/IUPAC Name]
Bicyclo[3.2.1]oct-3-en-2-one, 8-(acetyloxy)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-3-(2-propen-1-yl)-, (1R,5S,6S,7S,8S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478389/
PUBERULIN A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 217.6±30.2 °C
Index of Refraction: 1.550
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.61
ACD/KOC (pH 5.5): 984.22
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.61
ACD/KOC (pH 7.4): 984.22
Polar Surface Area: 71 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 338.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  1.082
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.7047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0200  (months      )
   Biowin4 (Primary Survey Model) :   3.3992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.1253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5347
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0992 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  748.5
      Log Koc:  2.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.410 (BCF = 256.9)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+009  hours   (1.217E+008 days)
    Half-Life from Model Lake : 3.187E+010  hours   (1.328E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       1.45e-005       1.2          1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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