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Search term: VXOBVHAUXZVHTL-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 3-(4-Methoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate | C20H16O7

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

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID1169750

More details:






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

3-(4-Methoxyphenyl)-4-oxo-4H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-3-(4-methoxyphenyl)- [ACD/Index Name]
acetic acid [5-acetyloxy-3-(4-methoxyphenyl)-4-oxo-1-benzopyran-7-yl] ester
Diacétate de 3-(4-méthoxyphényl)-4-oxo-4H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
[7-ACETYLOXY-3-(4-METHOXYPHENYL)-4-OXOCHROMEN-5-YL] ACETATE
54443-59-3 [RN]
7-(ACETYLOXY)-3-(4-METHOXYPHENYL)-4-OXO-4H-CHROMEN-5-YL ACETATE
7-(ACETYLOXY)-3-(4-METHOXYPHENYL)-4-OXOCHROMEN-5-YL ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006695 [DBID]
KBio1_001639 [DBID]
KBio2_001805 [DBID]
KBio2_004373 [DBID]
KBio2_006941 [DBID]
KBio3_002885 [DBID]
KBioSS_001805 [DBID]
SDCCGMLS-0066942.P001 [DBID]
SPBio_000179 [DBID]
SpecPlus_000599 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.3±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: 240.7±30.2 °C
Index of Refraction: 1.587
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.13
ACD/KOC (pH 5.5): 947.78
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.13
ACD/KOC (pH 7.4): 947.78
Polar Surface Area: 88 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 278.5±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  5.292
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2461 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 :   3.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1912
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8687
   Biowin6 (MITI Non-Linear Model):   0.7447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2591
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 14.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3967 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 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): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.1
      Log Koc:  2.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.512E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.068  days   
  Kb Half-Life at pH 7:      10.679  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.126 (BCF = 13.37)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.637E+009  hours   (1.515E+008 days)
    Half-Life from Model Lake : 3.967E+010  hours   (1.653E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.46e-005       1.51         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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