ChemSpider 2D Image | 3',6'-Dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoethyl]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | C25H16N2O6

3',6'-Dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoethyl]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one

  • Molecular FormulaC25H16N2O6
  • Average mass440.404 Da
  • Monoisotopic mass440.100830 Da
  • ChemSpider ID112159

More details:

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

3',6'-Dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoethyl]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoethyl]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoéthyl]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-5-(2-(1H-imidazol-1-yl)-2-oxoethyl)-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoethyl]- [ACD/Index Name]
3',6'-DIHYDROXY-5-[2-(1H-IMIDAZOL-1-YL)-2-OXOETHYL]-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
3',6'-DIHYDROXY-5-[2-(IMIDAZOL-1-YL)-2-OXOETHYL]SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
97068-28-5 [RN]
fluorescein n-acetylimidazole
FNAI

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

Density: 1.5±0.1 g/cm3
Boiling Point: 790.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 431.7±35.7 °C
Index of Refraction: 1.745
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.26
ACD/KOC (pH 5.5): 1012.82
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.74
ACD/KOC (pH 7.4): 1008.04
Polar Surface Area: 111 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 67.3±7.0 dyne/cm
Molar Volume: 286.5±7.0 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-019  (Modified Grain method)
    Subcooled liquid VP: 6.26E-016 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):  2.034
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -19.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1338  (months      )
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2538
 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):  8.35E-014 Pa (6.26E-016 mm Hg)
  Log Koa (Koawin est  ): 21.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+007 
       Octanol/air (Koa) model:  1.67E+009 
   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 = 200.9805 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.281E+005
      Log Koc:  5.632 

 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 = 1.460 (BCF = 28.82)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.437E+017  hours   (2.265E+016 days)
    Half-Life from Model Lake : 5.931E+018  hours   (2.471E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       3.96e-005       1.28         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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