ChemSpider 2D Image | (4bR,7aS,8S)-1,2,3-Trimethoxy-5-oxo-4b,7,7a,8-tetrahydro-5H-benzo[3,4]furo[3',4':5,6]cyclohepta[1,2-f][1,3]benzodioxol-8-yl 2-methyl-2-butenoate | C26H26O9

(4bR,7aS,8S)-1,2,3-Trimethoxy-5-oxo-4b,7,7a,8-tetrahydro-5H-benzo[3,4]furo[3',4':5,6]cyclohepta[1,2-f][1,3]benzodioxol-8-yl 2-methyl-2-butenoate

  • Molecular FormulaC26H26O9
  • Average mass482.479 Da
  • Monoisotopic mass482.157684 Da
  • ChemSpider ID264756
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4bR,7aS,8S)-1,2,3-Trimethoxy-5-oxo-4b,7,7a,8-tetrahydro-5H-benzo[3,4]furo[3',4':5,6]cyclohepta[1,2-f][1,3]benzodioxol-8-yl 2-methyl-2-butenoate [ACD/IUPAC Name]
(4bR,7aS,8S)-1,2,3-Trimethoxy-5-oxo-4b,7,7a,8-tetrahydro-5H-benzo[3,4]furo[3',4':5,6]cyclohepta[1,2-f][1,3]benzodioxol-8-yl-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (4bR,7aS,8S)-4b,7,7a,8-tetrahydro-1,2,3-trimethoxy-5-oxo-5H-benzo[3,4]furo[3',4':5,6]cyclohepta[1,2-f][1,3]benzodioxol-8-yl ester [ACD/Index Name]
2-Méthyl-2-buténoate de (4bR,7aS,8S)-1,2,3-triméthoxy-5-oxo-4b,7,7a,8-tétrahydro-5H-benzo[3,4]furo[3',4':5,6]cyclohepta[1,2-f][1,3]benzodioxol-8-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, 4b,7,7a,8-tetrahydro-1,2, 3-trimethoxy-5-oxo-5H-benzo[3.4]furo[3',4':5,6]cyclohepta[1, 2-f][1,3]benzodioxol-8-yl ester, (4bα,7aβ,8β)-
Steganangin

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

NSC172956 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 652.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 279.4±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.98
ACD/KOC (pH 5.5): 1738.24
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.98
ACD/KOC (pH 7.4): 1738.24
Polar Surface Area: 99 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 349.6±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 7.62E-011 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):  398.6
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.368E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1007
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.8383  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8089
   Biowin6 (MITI Non-Linear Model):   0.4995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6281
 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):  1.02E-008 Pa (7.62E-011 mm Hg)
  Log Koa (Koawin est  ): 14.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  295 
       Octanol/air (Koa) model:  114 
   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 = 243.1418 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.36E+004
      Log Koc:  4.373 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.262E+012  hours   (3.859E+011 days)
    Half-Life from Model Lake :  1.01E+014  hours   (4.21E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.26e-005       0.822        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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