ChemSpider 2D Image | MFCD00595867 | C15H10O4

MFCD00595867

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID594261

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

6H-Dibenzo[b,d]pyran-6-one, 3-(acetyloxy)- [ACD/Index Name]
6-Oxo-6H-benzo[c]chromen-3-yl acetate [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromen-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
ACETIC ACID 6-OXO-6H-BENZO(C)CHROMEN-3-YL ESTER
Acetic acid 6-oxo-6H-benzo[c]chromen-3-yl ester
MFCD00595867
(6-oxobenzo[c]chromen-3-yl) acetate
35224-33-0 [RN]
6-oxobenzo[c]chromen-3-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/36462041 [DBID]
BAS 00872355 [DBID]
EU-0035358 [DBID]
Maybridge3_003305 [DBID]
ZINC00047691 [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: 431.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 224.7±21.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 414.26
    ACD/KOC (pH 5.5): 2600.43
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 414.26
    ACD/KOC (pH 7.4): 2600.43
    Polar Surface Area: 53 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 191.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 2.88E-006 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):  20.27
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -5.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7012
   Biowin6 (MITI Non-Linear Model):   0.7188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4322
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 7.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  2.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9575 E-12 cm3/molecule-sec
      Half-Life =     2.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.8
      Log Koc:  2.870 

 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 = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+004  hours   (723.1 days)
    Half-Life from Model Lake : 1.894E+005  hours   (7894 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.803           51.8         1000       
   Water     22.4            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 633 hr

    Click to predict properties on the Chemicalize site


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