ChemSpider 2D Image | 8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl acetate | C17H14O5

8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl acetate

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID769340

More details:






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

6H-Dibenzo[b,d]pyran-6-one, 3-(acetyloxy)-8-methoxy-4-methyl- [ACD/Index Name]
8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl acetate [ACD/IUPAC Name]
8-Methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 8-méthoxy-4-méthyl-6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) acetate
(8-METHOXY-4-METHYL-6-OXOBENZO[C]ISOCHROMEN-3-YL) ACETATE
405916-90-7 [RN]
8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl acetate
C17H14O5
MFCD02222135

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

BIM-0031892.P001 [DBID]
CBMicro_031953 [DBID]
ZINC00451470 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 480.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 214.8±28.8 °C
Index of Refraction: 1.592
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 521.99
ACD/KOC (pH 5.5): 3068.37
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 521.99
ACD/KOC (pH 7.4): 3068.37
Polar Surface Area: 62 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 231.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  3.304
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9615 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -6.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1405
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7908
   Biowin6 (MITI Non-Linear Model):   0.7457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3497
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 9.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.096 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2540 E-12 cm3/molecule-sec
      Half-Life =     0.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  890
      Log Koc:  2.949 

 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 = 1.527 (BCF = 33.65)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+005  hours   (1.2E+004 days)
    Half-Life from Model Lake : 3.143E+006  hours   (1.31E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.081           20.9         1000       
   Water     14              900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement