ChemSpider 2D Image | MFCD00666901 | C25H16O3

MFCD00666901

  • Molecular FormulaC25H16O3
  • Average mass364.393 Da
  • Monoisotopic mass364.109955 Da
  • ChemSpider ID1421586

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

2-(8-Fluoranthénylcarbonyl)benzoate de méthyle [French] [ACD/IUPAC Name]
2-(FLUORANTHENE-8-CARBONYL)-BENZOIC ACID METHYL ESTER
Benzoic acid, 2-(8-fluoranthenylcarbonyl)-, methyl ester [ACD/Index Name]
Methyl 2-(8-fluoranthenylcarbonyl)benzoate [ACD/IUPAC Name]
Methyl-2-(8-fluoranthenylcarbonyl)benzoat [German] [ACD/IUPAC Name]
MFCD00666901
351005-22-6 [RN]
AC1LYG35
AC1Q42D4
AGN-PC-0K9EPJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-508/36401056 [DBID]
ZINC02187111 [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: 552.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 242.4±22.7 °C
    Index of Refraction: 1.757
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14233.00
    ACD/KOC (pH 5.5): 32697.71
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14233.00
    ACD/KOC (pH 7.4): 32697.71
    Polar Surface Area: 43 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 278.0±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.007613
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025381 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -9.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.8116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1907
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6384
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  84.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2241 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.009998 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.057 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.339E+005
      Log Koc:  5.127 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.710 (BCF = 512.3)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.736E+007  hours   (1.973E+006 days)
    Half-Life from Model Lake : 5.166E+008  hours   (2.153E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00539         0.658        1000       
   Water     5.92            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  39.3            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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