ChemSpider 2D Image | 8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl acetate | C16H12O5

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

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID747279

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 3-(acetyloxy)-8-methoxy- [ACD/Index Name]
8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl acetate [ACD/IUPAC Name]
8-Methoxy-6-oxo-6H-benzo[c]chromen-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 8-méthoxy-6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(8-methoxy-6-oxobenzo[c]chromen-3-yl) acetate
(8-METHOXY-6-OXOBENZO[C]ISOCHROMEN-3-YL) ACETATE
405916-57-6 [RN]
8-methoxy-6-oxobenzo[c]chromen-3-yl acetate
MFCD02222361

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

BIM-0032069.P001 [DBID]
CBMicro_032095 [DBID]
MixCom6_001759 [DBID]
ZINC00409114 [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: 477.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 214.8±26.8 °C
    Index of Refraction: 1.599
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.34
    ACD/KOC (pH 5.5): 1966.33
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.34
    ACD/KOC (pH 7.4): 1966.33
    Polar Surface Area: 62 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 215.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  11.69
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.967E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0925
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7993
   Biowin6 (MITI Non-Linear Model):   0.7848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6261
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0001 Pa (7.52E-007 mm Hg)
  Log Koa (Koawin est  ): 9.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.000413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.032 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1746 E-12 cm3/molecule-sec
      Half-Life =     1.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.3
      Log Koc:  2.722 

 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 = 1.106 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.104E+005  hours   (1.293E+004 days)
    Half-Life from Model Lake : 3.387E+006  hours   (1.411E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.124           28           1000       
   Water     20.2            360          1000       
   Soil      79.6            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


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