Found 9 results

Search term: MF = 'C_{20}H_{10}O_{5}'
ChemSpider 2D Image | 6-[Oxo(phenyl)acetyl]-1H,3H-benzo[de]isochromene-1,3-dione | C20H10O5

6-[Oxo(phenyl)acetyl]-1H,3H-benzo[de]isochromene-1,3-dione

  • Molecular FormulaC20H10O5
  • Average mass330.290 Da
  • Monoisotopic mass330.052826 Da
  • ChemSpider ID2698299

More details:

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

1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-(1,2-dioxo-2-phenylethyl)- [ACD/Index Name]
6-(2-Oxo-2-phénylacétyl)-1H,3H-benzo[de]isochromène-1,3-dione [French] [ACD/IUPAC Name]
6-[Oxo(phenyl)acetyl]-1H,3H-benzo[de]isochromen-1,3-dion [German] [ACD/IUPAC Name]
6-[Oxo(phenyl)acetyl]-1H,3H-benzo[de]isochromene-1,3-dione [ACD/IUPAC Name]
6-(2-Oxo-2-phenyl-acetyl)-benzo[de]isochromene-1,3-dione

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

A0633/0029374 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 267.9±26.8 °C
Index of Refraction: 1.706
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.28
ACD/KOC (pH 5.5): 788.99
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.28
ACD/KOC (pH 7.4): 788.99
Polar Surface Area: 78 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 227.6±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  0.04939
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.5294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1883
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9221 E-12 cm3/molecule-sec
      Half-Life =     1.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.406E+004
      Log Koc:  4.644 

 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 = 3.003 (BCF = 1006)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+009  hours   (4.987E+007 days)
    Half-Life from Model Lake : 1.306E+010  hours   (5.441E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000192        37.1         1000       
   Water     8.98            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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