ChemSpider 2D Image | 3',6'-Diethoxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | C24H20O5

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

  • Molecular FormulaC24H20O5
  • Average mass388.413 Da
  • Monoisotopic mass388.131073 Da
  • ChemSpider ID141753

More details:






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

3',6'-Diethoxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Diethoxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Diéthoxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-diethoxy-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-diethoxy- [ACD/Index Name]
21934-70-3 [RN]
3',6'-DIETHOXY-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
3',6'-Diethoxyfluorescein
3',6'-DIETHOXYSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
Diethoxyfluorescein
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 251.3±30.2 °C
Index of Refraction: 1.660
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3922.81
ACD/KOC (pH 5.5): 12998.42
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3922.81
ACD/KOC (pH 7.4): 12998.42
Polar Surface Area: 54 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 289.5±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.006151
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.484E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -8.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0945  (months      )
   Biowin4 (Primary Survey Model) :   3.5942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7355
   Biowin6 (MITI Non-Linear Model):   0.5560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1463
 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):  5.88E-007 Pa (4.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1 
       Octanol/air (Koa) model:  34.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4625 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.645E+005
      Log Koc:  5.562 

 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 = 3.500 (BCF = 3165)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+007  hours   (9.464E+005 days)
    Half-Life from Model Lake : 2.478E+008  hours   (1.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0171          1.75         1000       
   Water     5.1             1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  40.4            1.3e+004     0          
     Persistence Time: 3.27e+003 hr




                    

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