ChemSpider 2D Image | N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)acetamide | C22H15NO6

N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)acetamide

  • Molecular FormulaC22H15NO6
  • Average mass389.358 Da
  • Monoisotopic mass389.089935 Da
  • ChemSpider ID118237

More details:

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

Acetamide, N-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)- [ACD/Index Name]
N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)acetamid [German] [ACD/IUPAC Name]
N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)acetamide [ACD/IUPAC Name]
N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)acétamide [French] [ACD/IUPAC Name]
82779-14-4 [RN]
Acetamide, N-(3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5-yl)-
Acetamidofluorescein
N-{3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-YL}ACETAMIDE
N-{3',6'-DIHYDROXY-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-YL}ACETAMIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 748.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 406.6±32.9 °C
Index of Refraction: 1.768
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.85
ACD/KOC (pH 5.5): 870.78
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.87
ACD/KOC (pH 7.4): 861.31
Polar Surface Area: 105 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 90.5±5.0 dyne/cm
Molar Volume: 243.7±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-017  (Modified Grain method)
    Subcooled liquid VP: 1.83E-014 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):  3.851
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.432E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -20.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1261
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.1703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4932
 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):  2.44E-012 Pa (1.83E-014 mm Hg)
  Log Koa (Koawin est  ): 23.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+006 
       Octanol/air (Koa) model:  4.17E+010 
   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 = 200.3820 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    :  1.278E+005
      Log Koc:  5.106 

 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 = 1.497 (BCF = 31.37)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+019  hours   (4.719E+017 days)
    Half-Life from Model Lake : 1.236E+020  hours   (5.148E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       7.86e-008       1.28         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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