ChemSpider 2D Image | Fluorescein o-acrylate | C23H14O6

Fluorescein o-acrylate

  • Molecular FormulaC23H14O6
  • Average mass386.354 Da
  • Monoisotopic mass386.079041 Da
  • ChemSpider ID4248993

More details:

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

193419-86-2 [RN]
2-Propenoic acid, 6'-hydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3'-yl ester [ACD/Index Name]
3'-Acryloxyspirobenzo[c]-furan[1,9']xanthen-3-one
6'-Hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl acrylate [ACD/IUPAC Name]
6'-Hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl-acrylat [German] [ACD/IUPAC Name]
Acrylate de 6'-hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yle [French] [ACD/IUPAC Name]
Acryloyloxy fluorescein
Fluorescein o-acrylate
3'-HYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6'-YL PROP-2-ENOATE
3'-HYDROXY-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6'-YL PROP-2-ENOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

568856_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 632.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 227.9±25.0 °C
Index of Refraction: 1.725
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1010.73
ACD/KOC (pH 5.5): 4923.81
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 999.92
ACD/KOC (pH 7.4): 4871.13
Polar Surface Area: 82 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 256.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-010 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):  0.6458
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.975E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9758
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6780
   Biowin6 (MITI Non-Linear Model):   0.4406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0706
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  6.67E+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 = 120.2416 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.9E+005
      Log Koc:  5.462 

 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 = 2.212 (BCF = 163.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+011  hours   (8.831E+009 days)
    Half-Life from Model Lake : 2.312E+012  hours   (9.634E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000543        2.11         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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