ChemSpider 2D Image | Diacetylfluorescein | C24H16O7

Diacetylfluorescein

  • Molecular FormulaC24H16O7
  • Average mass416.380 Da
  • Monoisotopic mass416.089600 Da
  • ChemSpider ID58558

More details:

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

209-877-6 [EINECS]
3'-(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6'-yl acetate
3',6'-Bis(acetyloxy)spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one
3,6-Diacetoxyfluoran
3-Oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate [ACD/IUPAC Name]
3-Oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl-diacetat [German] [ACD/IUPAC Name]
3-Oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3',6'-diyl diacetate
596-09-8 [RN]
Diacétate de 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyle [French] [ACD/IUPAC Name]
Diacetylfluorescein
More...

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

YL39R93PRE [DBID]
AIDS159824 [DBID]
AIDS-159824 [DBID]
F7378_SIGMA [DBID]
MLS000722997 [DBID]
NSC 4726 [DBID]
NSC 667259 [DBID]
NSC4726 [DBID]
NSC667259 [DBID]
SMR000236387 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 264.0±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 513.11
ACD/KOC (pH 5.5): 3030.92
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.11
ACD/KOC (pH 7.4): 3030.92
Polar Surface Area: 88 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 283.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.1911
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -10.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8504
   Biowin6 (MITI Non-Linear Model):   0.6911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0820
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1759 E-12 cm3/molecule-sec
      Half-Life =     0.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.269E+005
      Log Koc:  5.917 

 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 = 1.999 (BCF = 99.68)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+009  hours   (4.183E+007 days)
    Half-Life from Model Lake : 1.095E+010  hours   (4.563E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00518         15.9         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement