ChemSpider 2D Image | florantyrone | C20H14O3

florantyrone

  • Molecular FormulaC20H14O3
  • Average mass302.323 Da
  • Monoisotopic mass302.094299 Da
  • ChemSpider ID10172

More details:

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

208-279-2 [EINECS]
4-(8-Fluoranthenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(8-Fluoranthenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(Fluoranthen-8-yl)-4-oxobutanoic acid
4-fluoranthen-8-yl-4-oxobutanoic acid
519-95-9 [RN]
8-Fluoranthenebutanoic acid, γ-oxo- [ACD/Index Name]
Acide 4-(8-fluoranthényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
b-(8-Fluoranthoyl)propionic Acid
florantirona [Spanish] [INN]
More...

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

657 [DBID]
HSDB 3331 [DBID]
SC 1674 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 574.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 315.1±21.9 °C
Index of Refraction: 1.786
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 54 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 221.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  1.281
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6831
   Biowin2 (Non-Linear Model)     :   0.2508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8732  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1102
 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):  1.22E-005 Pa (9.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2282 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.563E+009  hours   (2.318E+008 days)
    Half-Life from Model Lake : 6.069E+010  hours   (2.529E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       4.4e-005        0.547        1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.34            3.24e+003    0          
     Persistence Time: 791 hr

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