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ChemSpider 2D Image | 2-(3,4-Diacetoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate | C23H18O10

2-(3,4-Diacetoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate

  • Molecular FormulaC23H18O10
  • Average mass454.383 Da
  • Monoisotopic mass454.089996 Da
  • ChemSpider ID119732

More details:






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

2-(3,4-Diacetoxyphenyl)-4-oxo-4H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
2-(3,4-Diacetoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromene-5,7-diyl diacetate
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-2-(3,4-bis(acetyloxy)phenyl)-
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]- [ACD/Index Name]
5,7-Bis(acetyloxy)-2-(3,4-bis(acetyloxy)phenyl)-4H-1-benzopyran-4-one
7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate
Diacétate de 2-(3,4-diacétoxyphényl)-4-oxo-4H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
[2-acetyloxy-4-(5,7-diacetyloxy-4-oxochromen-2-yl)phenyl] acetate
1061-93-4 [RN]
More...

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

NCGC00017265-01 [DBID]
TNP00171 [DBID]
ZINC01082863 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 272.2±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.72
ACD/KOC (pH 5.5): 375.27
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.72
ACD/KOC (pH 7.4): 375.27
Polar Surface Area: 132 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 329.8±3.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.54E-009 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):  2.32
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.732 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 :   7.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -13.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3667
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6753  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0972
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4407
 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):  3.39E-007 Pa (2.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86 
       Octanol/air (Koa) model:  1.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8230 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.35E+004
      Log Koc:  4.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.132E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.003  hours  
  Kb Half-Life at pH 7:       7.085  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.967 (BCF = 9.259)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+012  hours   (6.869E+010 days)
    Half-Life from Model Lake : 1.799E+013  hours   (7.494E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       3.06e-006       1.7          1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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