ChemSpider 2D Image | 2-Oxo-4-phenyl-1,2-dihydro[1]benzofuro[3,2-b]pyridine-3-carboxylic acid | C18H11NO4

2-Oxo-4-phenyl-1,2-dihydro[1]benzofuro[3,2-b]pyridine-3-carboxylic acid

  • Molecular FormulaC18H11NO4
  • Average mass305.284 Da
  • Monoisotopic mass305.068817 Da
  • ChemSpider ID569540

More details:

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

2-Oxo-4-phenyl-1,2-dihydro[1]benzofuro[3,2-b]pyridin-3-carbonsäure [German] [ACD/IUPAC Name]
2-Oxo-4-phenyl-1,2-dihydro[1]benzofuro[3,2-b]pyridine-3-carboxylic acid [ACD/IUPAC Name]
Acide 2-oxo-4-phényl-1,2-dihydro[1]benzofuro[3,2-b]pyridine-3-carboxylique [French] [ACD/IUPAC Name]
Benzofuro[3,2-b]pyridine-3-carboxylic acid, 1,2-dihydro-2-oxo-4-phenyl- [ACD/Index Name]
2-keto-4-phenyl-1H-benzofuro[3,2-b]pyridine-3-carboxylic acid
2-Oxo-4-phenyl-1,2-dihydro-benzo[4,5]furo[3,2-b]pyridine-3-carboxylic acid
cid_655080

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

BAS 01508529 [DBID]
ChemDiv2_000900 [DBID]
MLS000035365 [DBID]
SMR000010589 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 268.3±30.1 °C
Index of Refraction: 1.705
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 211.4±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  170.9
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.622 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8569  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1857
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  6.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8282 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9942
      Log Koc:  3.997 

 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: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.578E+013  hours   (3.157E+012 days)
    Half-Life from Model Lake : 8.267E+014  hours   (3.444E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       2.25e-007       0.569        1000       
   Water     21.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 724 hr

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