ChemSpider 2D Image | 5-Azido-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | C20H11N3O5

5-Azido-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one

  • Molecular FormulaC20H11N3O5
  • Average mass373.318 Da
  • Monoisotopic mass373.069885 Da
  • ChemSpider ID170241

More details:

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

5-Azido-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
5-Azido-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
5-Azido-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 5-azido-3',6'-dihydroxy-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 5-azido-3',6'-dihydroxy- [ACD/Index Name]
5-AZIDO-3',6'-DIHYDROXY-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
5-AZIDO-3',6'-DIHYDROXYSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
77162-08-4 [RN]
AZIDO FLUORESCEIN
Azidofluorescein

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 587.22
ACD/KOC (pH 5.5): 3338.03
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 580.16
ACD/KOC (pH 7.4): 3297.92
Polar Surface Area: 88 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-021  (Modified Grain method)
    Subcooled liquid VP: 2.09E-017 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):  1.738e+005
       log Kow used: -3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.00  (KowWin est)
  Log Kaw used:  -22.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9231
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.1419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2834
 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):  2.79E-015 Pa (2.09E-017 mm Hg)
  Log Koa (Koawin est  ): 19.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+009 
       Octanol/air (Koa) model:  1.87E+007 
   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 = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  2.819E+004
      Log Koc:  4.450 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.529E+021  hours   (1.47E+020 days)
    Half-Life from Model Lake :  3.85E+022  hours   (1.604E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.17e-007       1.28         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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