ChemSpider 2D Image | Phenylfluorone | C19H12O5

Phenylfluorone

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID63599

More details:

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

2,6,7-Trihydroxy-9-phenyl-3H-xanthen-3-on [German] [ACD/IUPAC Name]
2,6,7-Trihydroxy-9-phenyl-3H-xanthen-3-one [ACD/IUPAC Name]
2,6,7-Trihydroxy-9-phényl-3H-xanthén-3-one [French] [ACD/IUPAC Name]
213-550-3 [EINECS]
3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl- [ACD/Index Name]
975-17-7 [RN]
9-Pheny-3-fluorone
Phenylfluorone
[975-17-7] [RN]
2,3, 7-Trihydroxy-9-phenyl-6-fluorone
More...

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

73861AE9L7 [DBID]
78550_FLUKA [DBID]
AI3-63041 [DBID]
AIDS010212 [DBID]
AIDS-010212 [DBID]
AN-512/13208011 [DBID]
CBDivE_003845 [DBID]
CBDivE_004001 [DBID]
NSC 2608 [DBID]
NSC 66463 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 646.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 243.4±25.0 °C
Index of Refraction: 1.791
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.37
ACD/KOC (pH 5.5): 990.25
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 42.29
ACD/KOC (pH 7.4): 386.39
Polar Surface Area: 87 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 90.1±5.0 dyne/cm
Molar Volume: 200.6±5.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.64E-011 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):  2584
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -14.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2522
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4317
   Biowin6 (MITI Non-Linear Model):   0.1563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3195
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 16.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  3.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.3421 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.813 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.375000 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2240
      Log Koc:  3.350 

 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 = 0.326 (BCF = 2.117)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.871E+013  hours   (1.196E+012 days)
    Half-Life from Model Lake : 3.132E+014  hours   (1.305E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.54e-005       0.0447       1000       
   Water     36.1            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


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