ChemSpider 2D Image | 6'-Hydroxy-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | C21H14O4

6'-Hydroxy-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one

  • Molecular FormulaC21H14O4
  • Average mass330.333 Da
  • Monoisotopic mass330.089203 Da
  • ChemSpider ID118342

More details:

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

6'-Hydroxy-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
6'-Hydroxy-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
6'-Hydroxy-2'-méthyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 6'-hydroxy-2'-methyl-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 6'-hydroxy-2'-methyl- [ACD/Index Name]
2-Methyl-6-hydroxyfluoran
6'-HYDROXY-2'-METHYL-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
6-Hydroxy-2-methylfluoran
6'-HYDROXY-2'-METHYLSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
6-Hydroxy-2-methylxanthen-9-spiro-1'-isobenzofuran-3'-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 561.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 207.4±23.6 °C
Index of Refraction: 1.738
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1403.56
ACD/KOC (pH 5.5): 6228.40
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1394.28
ACD/KOC (pH 7.4): 6187.21
Polar Surface Area: 56 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 226.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-009 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):  0.4376
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5238
   Biowin6 (MITI Non-Linear Model):   0.3003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3936
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 14.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2993 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.548E+005
      Log Koc:  5.744 

 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 = 2.671 (BCF = 469)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+009  hours   (4.692E+007 days)
    Half-Life from Model Lake : 1.228E+010  hours   (5.118E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00351         2.21         1000       
   Water     10.5            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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