ChemSpider 2D Image | Xanthurenic acid | C10H7NO4

Xanthurenic acid

  • Molecular FormulaC10H7NO4
  • Average mass205.167 Da
  • Monoisotopic mass205.037506 Da
  • ChemSpider ID5497

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

2-quinolinecarboxylic acid, 1,4-dihydro-8-hydroxy-4-oxo-
2-Quinolinecarboxylic acid, 4,8-dihydroxy- [ACD/Index Name]
4,8-Dihydroxy-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
4,8-Dihydroxy-2-quinolinecarboxylic acid [ACD/IUPAC Name]
4,8-dihydroxy-Quinaldic acid
4,8-Dihydroxyquinoline-2-carboxylic acid
59-00-7 [RN]
8-Hydroxy-4-oxo-1,4-dihydro-2-chinolincarbonsäure [German]
Acide 4,8-dihydroxy-2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
Acide 8-hydroxy-4-oxo-1,4-dihydro-2-quinoléinecarboxylique [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95570_FLUKA [DBID]
AIDS031344 [DBID]
AIDS-031344 [DBID]
BRN 0185954 [DBID]
C02470 [DBID]
CCRIS 4429 [DBID]
D120804_ALDRICH [DBID]
DivK1c_000262 [DBID]
KBio1_000262 [DBID]
KBio2_000733 [DBID]
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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: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.779
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 98.5±3.0 dyne/cm
Molar Volume: 126.2±3.0 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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  3.819e+004
       log Kow used: -2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3216.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -14.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0419
   Biowin2 (Non-Linear Model)     :   0.9251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2723  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6198
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6469
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 12.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  0.251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0378 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.584E+012  hours   (3.577E+011 days)
    Half-Life from Model Lake : 9.364E+013  hours   (3.902E+012 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       3.36e-005       1.56         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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