ChemSpider 2D Image | 3-Hydroxy-6-[(2-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)carbamoyl]-2-pyridinecarboxylic acid | C17H12N2O8

3-Hydroxy-6-[(2-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)carbamoyl]-2-pyridinecarboxylic acid

  • Molecular FormulaC17H12N2O8
  • Average mass372.286 Da
  • Monoisotopic mass372.059357 Da
  • ChemSpider ID164825

More details:

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

2-Pyridinecarboxylic acid, 3-hydroxy-6-[[(2-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-3-yl)amino]carbonyl]- [ACD/Index Name]
3-Hydroxy-6-[(2-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)carbamoyl]-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
3-Hydroxy-6-[(2-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)carbamoyl]-2-pyridinecarboxylic acid [ACD/IUPAC Name]
Acide 3-hydroxy-6-[(2-hydroxy-7-méthoxy-4-oxo-4H-chromén-3-yl)carbamoyl]-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, 3-hydroxy-6-(((4-hydroxy-7-methoxy-2-oxo-2H-1-benzopyran-3-yl)amino)carbonyl)-
3-HYDROXY-6-[(2-HYDROXY-7-METHOXY-4-OXO-4H-CHROMEN-3-YL)CARBAMOYL]PYRIDINE-2-CARBOXYLIC ACID
71536-09-9 [RN]
92413-99-5 [RN]
Rubradiric acid B

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

Density: 1.7±0.1 g/cm3
Boiling Point: 783.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.3±32.9 °C
Index of Refraction: 1.731
Molar Refractivity: 86.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 104.4±5.0 dyne/cm
Molar Volume: 216.6±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-018  (Modified Grain method)
    Subcooled liquid VP: 1.26E-015 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):  123
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.735E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -23.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3479
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8497
   Biowin6 (MITI Non-Linear Model):   0.5598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7958
 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):  1.68E-013 Pa (1.26E-015 mm Hg)
  Log Koa (Koawin est  ): 25.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+007 
       Octanol/air (Koa) model:  3.08E+012 
   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 = 230.2296 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.558E+021  hours   (3.566E+020 days)
    Half-Life from Model Lake : 9.336E+022  hours   (3.89E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.03e-009       1.08         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


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