ChemSpider 2D Image | 3H-Spiro[2-benzofuran-1,9'-xanthen]-3-one | C20H12O3

3H-Spiro[2-benzofuran-1,9'-xanthen]-3-one

  • Molecular FormulaC20H12O3
  • Average mass300.307 Da
  • Monoisotopic mass300.078644 Da
  • ChemSpider ID62216

More details:

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

209-880-2 [EINECS]
3H-Spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3H-Spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3H-Spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
596-24-7 [RN]
9-Hydroxy-9-xanthene-O-benzoic Acid Lactone
fluoran
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one [ACD/Index Name]
33951 [Beilstein]
3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C8A6LHH76W [DBID]
AIDS133472 [DBID]
AIDS-133472 [DBID]
NCI60_009473 [DBID]
NSC629162 [DBID]
UNII:C8A6LHH76W [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: 497.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 215.4±23.3 °C
Index of Refraction: 1.726
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2523.59
ACD/KOC (pH 5.5): 9478.97
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2523.59
ACD/KOC (pH 7.4): 9478.97
Polar Surface Area: 36 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 213.7±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  0.1975
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7267
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.3695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2934
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 10.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7216 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.115E+005
      Log Koc:  5.325 

 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 = 2.620 (BCF = 416.4)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+005  hours   (5137 days)
    Half-Life from Model Lake : 1.345E+006  hours   (5.604E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.151           16.3         1000       
   Water     12              900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  5.81            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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