ChemSpider 2D Image | 4-(5,6,7,8-Tetramethoxy-4-oxo-4H-chromen-2-yl)phenyl acetate | C21H20O8

4-(5,6,7,8-Tetramethoxy-4-oxo-4H-chromen-2-yl)phenyl acetate

  • Molecular FormulaC21H20O8
  • Average mass400.379 Da
  • Monoisotopic mass400.115814 Da
  • ChemSpider ID217701

More details:

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

2-[4-(Acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
4-(5,6,7,8-Tetramethoxy-4-oxo-4H-chromen-2-yl)phenyl acetate [ACD/IUPAC Name]
4-(5,6,7,8-Tetramethoxy-4-oxo-4H-chromen-2-yl)phenyl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(acetyloxy)phenyl]-5,6,7,8-tetramethoxy- [ACD/Index Name]
6959-55-3 [RN]
Acétate de 4-(5,6,7,8-tétraméthoxy-4-oxo-4H-chromén-2-yl)phényle [French] [ACD/IUPAC Name]
4-(5,6,7,8-tetramethoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl acetate
87690-45-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490975/
NSC-66067

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

AIDS125226 [DBID]
AIDS-125226 [DBID]
C14963 [DBID]
NCIOpen2_008152 [DBID]
NSC 66067 [DBID]
NSC66067 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 257.7±30.2 °C
Index of Refraction: 1.567
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.83
ACD/KOC (pH 5.5): 385.97
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.83
ACD/KOC (pH 7.4): 385.97
Polar Surface Area: 90 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 312.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-008 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):  15.16
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32736 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 :   5.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -12.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3975
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.8624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9997
   Biowin6 (MITI Non-Linear Model):   0.8125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6530
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.7756 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+004
      Log Koc:  4.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.070E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.876  days   
  Kb Half-Life at pH 7:      38.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.537 (BCF = 3.44)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+011  hours   (9.176E+009 days)
    Half-Life from Model Lake : 2.402E+012  hours   (1.001E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       1.68e-006       0.774        1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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