ChemSpider 2D Image | (16beta)-2,12,16-Trimethoxypicrasa-2,12-diene-1,11-dione | C23H32O6

(16β)-2,12,16-Trimethoxypicrasa-2,12-diene-1,11-dione

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID8867944

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(16β)-2,12,16-Trimethoxypicrasa-2,12-dien-1,11-dion [German] [ACD/IUPAC Name]
(16β)-2,12,16-Trimethoxypicrasa-2,12-diene-1,11-dione [ACD/IUPAC Name]
(16β)-2,12,16-Triméthoxypicrasa-2,12-diène-1,11-dione [French] [ACD/IUPAC Name]
Picrasa-2,12-diene-1,11-dione, 2,12,16-trimethoxy-, (16β)- [ACD/Index Name]
(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-Trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
16-β-O-Methylneoquassin
2,12,16β-trimethoxypicrasa-2,12-diene-1,11-dione
89498-93-1 [RN]
CID 10692599
Methylneoquassin

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 236.0±30.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 106.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.50
    ACD/KOC (pH 5.5): 783.41
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.50
    ACD/KOC (pH 7.4): 783.41
    Polar Surface Area: 71 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 42.9±5.0 dyne/cm
    Molar Volume: 339.7±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  75.68
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.304 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 :   6.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -10.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1887
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8014  (months      )
   Biowin4 (Primary Survey Model) :   2.8739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0085
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2790
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 12.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.0735 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.826 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.656250 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.687 Min
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.724 (BCF = 5.294)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+009  hours   (7.595E+007 days)
    Half-Life from Model Lake : 1.989E+010  hours   (8.286E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.07e-005       0.375        1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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