ChemSpider 2D Image | 4-Amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | C20H13NO5

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

  • Molecular FormulaC20H13NO5
  • Average mass347.321 Da
  • Monoisotopic mass347.079376 Da
  • ChemSpider ID164200

More details:






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

3326-33-8 [RN]
4-Amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
4-Amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
4-Amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
4-Amino-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4-amino-3',6'-dihydroxy-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4-amino-3',6'-dihydroxy- [ACD/Index Name]
25953-19-9 [RN]
27599-63-9 [RN]
3326-34-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 691.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 372.1±31.5 °C
Index of Refraction: 1.820
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.20
ACD/KOC (pH 5.5): 1427.23
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.23
ACD/KOC (pH 7.4): 1411.55
Polar Surface Area: 102 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 101.1±5.0 dyne/cm
Molar Volume: 210.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.95E-012 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):  1.106
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -17.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.9303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3301
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1235
 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):  5.27E-010 Pa (3.95E-012 mm Hg)
  Log Koa (Koawin est  ): 21.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E+003 
       Octanol/air (Koa) model:  1.17E+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 = 200.2800 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    :  1.533E+005
      Log Koc:  5.185 

 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 = 2.216 (BCF = 164.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.464E+016  hours   (1.443E+015 days)
    Half-Life from Model Lake : 3.779E+017  hours   (1.575E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       8.59e-008       1.28         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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