ChemSpider 2D Image | N-[4-(2-Pyridinylcarbamoyl)phenyl]-2-furamide | C17H13N3O3

N-[4-(2-Pyridinylcarbamoyl)phenyl]-2-furamide

  • Molecular FormulaC17H13N3O3
  • Average mass307.303 Da
  • Monoisotopic mass307.095703 Da
  • ChemSpider ID562817

More details:

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

2-Furancarboxamide, N-[4-[(2-pyridinylamino)carbonyl]phenyl]- [ACD/Index Name]
N-[4-(2-Pyridinylcarbamoyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[4-(2-Pyridinylcarbamoyl)phenyl]-2-furamide [ACD/IUPAC Name]
N-[4-(2-Pyridinylcarbamoyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
N-[4-(Pyridin-2-ylcarbamoyl)phenyl]-2-furamide
N-[4-[oxo-(2-pyridinylamino)methyl]phenyl]-2-furancarboxamide
799250-92-3 [RN]
Furan-2-carboxylic acid [4-(pyridin-2-ylcarbamoyl)-phenyl]-amide
MFCD04141668
N-[4-(pyridin-2-ylcarbamoyl)phenyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05496915 [DBID]
MLS000075557 [DBID]
SMR000013379 [DBID]
ZINC00794587 [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: 364.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.5±23.7 °C
    Index of Refraction: 1.695
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.08
    ACD/KOC (pH 5.5): 297.37
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.22
    ACD/KOC (pH 7.4): 299.41
    Polar Surface Area: 84 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 223.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  264.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.775E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -13.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.9160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1975  (months      )
   Biowin4 (Primary Survey Model) :   3.7965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1081
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7083
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5944 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2585
      Log Koc:  3.412 

 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 = 0.764 (BCF = 5.806)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+012  hours   (7.463E+010 days)
    Half-Life from Model Lake : 1.954E+013  hours   (8.142E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       5.92e-006       5.07         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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