ChemSpider 2D Image | Furegrelate | C15H11NO3

Furegrelate

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID3319

More details:

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

2-Benzofurancarboxylic acid, 5-(3-pyridinylmethyl)- [ACD/Index Name]
5-(3-Pyridinylmethyl)-1-benzofuran-2-carbonsäure [German] [ACD/IUPAC Name]
5-(3-Pyridinylmethyl)-1-benzofuran-2-carboxylic acid [ACD/IUPAC Name]
5-[(PYRIDIN-3-YL)METHYL]-1-BENZOFURAN-2-CARBOXYLIC ACID
85666-24-6 [RN]
Acide 5-(3-pyridinylméthyl)-1-benzofurane-2-carboxylique [French] [ACD/IUPAC Name]
Furegrelate
5-(3-Pyridinylmethyl)-2-benzofurancarboxylic acid
5-(3-pyridylmethyl)-2-benzofurancarboxylic acid
5-(3-pyridylmethyl)benzofuran-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5742 [DBID]
KX4D9BZA6X [DBID]
BSPBio_002492 [DBID]
DivK1c_000255 [DBID]
IDI1_000255 [DBID]
KBio1_000255 [DBID]
KBio2_000421 [DBID]
KBio2_002989 [DBID]
KBio2_005557 [DBID]
KBio3_001712 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.2±25.9 °C
Index of Refraction: 1.660
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.40
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 63 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 191.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-006 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):  775.8
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.6843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.1230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8575
 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):  0.000343 Pa (2.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  8.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0000 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5955
      Log Koc:  3.775 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.575E+008  hours   (3.156E+007 days)
    Half-Life from Model Lake : 8.264E+009  hours   (3.443E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.31e-005       11.2         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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