ChemSpider 2D Image | Denudatin B | C21H24O5

Denudatin B

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID391151

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(+)-DENUDATIN B
(2S,3R,3aR)-5-Allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-3,3a-dihydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
(2S,3R,3aR)-5-Allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-3,3a-dihydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
(2S,3R,3aR)-5-Allyl-2-(3,4-diméthoxyphényl)-3a-méthoxy-3-méthyl-3,3a-dihydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-, (2S,3R,3aR)- [ACD/Index Name]
87402-88-8 [RN]
Denudatin B
(-)-Denudatin B
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
[87402-88-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10554 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 214.2±28.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.06
    ACD/KOC (pH 5.5): 644.91
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 59.06
    ACD/KOC (pH 7.4): 644.91
    Polar Surface Area: 54 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 44.2±5.0 dyne/cm
    Molar Volume: 301.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  39.51
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0301
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0433  (months      )
   Biowin4 (Primary Survey Model) :   3.2926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9222
 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):  0.000103 Pa (7.75E-007 mm Hg)
  Log Koa (Koawin est  ): 12.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.512 
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6360 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.212500 E-17 cm3/molecule-sec
      Half-Life =     0.357 Days (at 7E11 mol/cm3)
      Half-Life =      8.562 Hrs
   Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.2
      Log Koc:  2.207 

 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 = 1.244 (BCF = 17.56)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+008  hours   (8.343E+006 days)
    Half-Life from Model Lake : 2.184E+009  hours   (9.102E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       7.57e-005       1.36         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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