ChemSpider 2D Image | 2-Amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | C20H13NO5

2-Amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

  • Molecular FormulaC20H13NO5
  • Average mass347.321 Da
  • Monoisotopic mass347.079376 Da
  • ChemSpider ID3029089

More details:

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

2-Amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
2-Amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
Acide 2-amino-5-(6-hydroxy-3-oxo-3H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)- [ACD/Index Name]
2-amino-5-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid
2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
2-Amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid
374702-99-5 [RN]
MFCD00778367 [MDL number]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 710.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.0±3.0 kJ/mol
    Flash Point: 383.3±32.9 °C
    Index of Refraction: 1.780
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 12.90
    ACD/KOC (pH 5.5): 108.71
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.36
    Polar Surface Area: 110 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 90.9±5.0 dyne/cm
    Molar Volume: 219.6±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 3.23E-011 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):  419.7
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.066 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -19.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.7851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1025
 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):  4.31E-009 Pa (3.23E-011 mm Hg)
  Log Koa (Koawin est  ): 21.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  697 
       Octanol/air (Koa) model:  3.51E+008 
   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 = 282.3174 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.278 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.375000 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 Min
   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    :  655.5
      Log Koc:  2.817 

 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: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.429E+017  hours   (2.262E+016 days)
    Half-Life from Model Lake : 5.922E+018  hours   (2.468E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       8.58e-010       0.0448       1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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