ChemSpider 2D Image | Jaceidin triacetate | C24H22O11

Jaceidin triacetate

  • Molecular FormulaC24H22O11
  • Average mass486.425 Da
  • Monoisotopic mass486.116211 Da
  • ChemSpider ID551159

More details:

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

14397-69-4 [RN]
2-(4-Acetoxy-3-methoxyphenyl)-3,6-dimethoxy-4-oxo-4H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
2-(4-Acetoxy-3-methoxyphenyl)-3,6-dimethoxy-4-oxo-4H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy- [ACD/Index Name]
Diacétate de 2-(4-acétoxy-3-méthoxyphényl)-3,6-diméthoxy-4-oxo-4H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
Flavone, 4',5,7-trihydroxy-3,3',6-trimethoxy-, triacetate
Jaceidin triacetate
[14397-69-4] [RN]
4H-1-Benzopyran-4-one,5,7-bis(acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-
5-(Acetyloxy)-2-[4-(acetyloxy)-3-methoxyphenyl]-3,6-dimethoxy-4-oxo-4H-chromen-7-yl acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 599.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 257.5±30.2 °C
Index of Refraction: 1.590
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.44
ACD/KOC (pH 5.5): 342.93
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.44
ACD/KOC (pH 7.4): 342.93
Polar Surface Area: 133 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 347.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-012  (Modified Grain method)
    Subcooled liquid VP: 7.5E-010 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):  7.34
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.345 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 :   1.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0937
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3393  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0364
   Biowin6 (MITI Non-Linear Model):   0.7527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3774
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  1.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5511 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1085
      Log Koc:  3.035 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.582E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.093  hours  
  Kb Half-Life at pH 7:       8.372  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.332 (BCF = 2.147)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.906E+012  hours   (3.711E+011 days)
    Half-Life from Model Lake : 9.715E+013  hours   (4.048E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.32e-006       0.446        1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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