ChemSpider 2D Image | 3-(2-Hydroxybenzoyl)-5H-chromeno[2,3-b]pyridin-5-one | C19H11NO4

3-(2-Hydroxybenzoyl)-5H-chromeno[2,3-b]pyridin-5-one

  • Molecular FormulaC19H11NO4
  • Average mass317.295 Da
  • Monoisotopic mass317.068817 Da
  • ChemSpider ID10603166

More details:

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

3-(2-Hydroxybenzoyl)-5H-chromeno[2,3-b]pyridin-5-on [German] [ACD/IUPAC Name]
3-(2-Hydroxybenzoyl)-5H-chromeno[2,3-b]pyridin-5-one [ACD/IUPAC Name]
3-(2-Hydroxybenzoyl)-5H-chroméno[2,3-b]pyridin-5-one [French] [ACD/IUPAC Name]
5H-[1]Benzopyrano[2,3-b]pyridin-5-one, 3-(2-hydroxybenzoyl)- [ACD/Index Name]
3-(2-Hydroxybenzoyl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one
3-(2-HYDROXYBENZOYL)CHROMENO[2,3-B]PYRIDIN-5-ONE
924288-94-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 291.1±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 187.16
ACD/KOC (pH 5.5): 1429.55
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 21.49
ACD/KOC (pH 7.4): 164.13
Polar Surface Area: 76 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 223.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.66E-009 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):  0.8943
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.932E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7033
   Biowin2 (Non-Linear Model)     :   0.2923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2371  (months      )
   Biowin4 (Primary Survey Model) :   3.4436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0022
 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):  7.55E-007 Pa (5.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98 
       Octanol/air (Koa) model:  710 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0720 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 1.621 (BCF = 41.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.568E+009  hours   (3.987E+008 days)
    Half-Life from Model Lake : 1.044E+011  hours   (4.349E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000109        7.32         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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