ChemSpider 2D Image | N-{2-[(2-Fluorobenzoyl)amino]-4-methoxyphenyl}-2-furamide | C19H15FN2O4

N-{2-[(2-Fluorobenzoyl)amino]-4-methoxyphenyl}-2-furamide

  • Molecular FormulaC19H15FN2O4
  • Average mass354.332 Da
  • Monoisotopic mass354.101593 Da
  • ChemSpider ID1670762

More details:

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

2-Furancarboxamide, N-[2-[(2-fluorobenzoyl)amino]-4-methoxyphenyl]- [ACD/Index Name]
N-{2-[(2-Fluorbenzoyl)amino]-4-methoxyphenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-[(2-Fluorobenzoyl)amino]-4-methoxyphenyl}-2-furamide [ACD/IUPAC Name]
N-{2-[(2-Fluorobenzoyl)amino]-4-méthoxyphényl}-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid [2-(2-fluoro-benzoylamino)-4-methoxy-phenyl]-amide
N-(2-{[(2-fluorophenyl)carbonyl]amino}-4-methoxyphenyl)furan-2-carboxamide
N-[2-(2-FLUOROBENZAMIDO)-4-METHOXYPHENYL]FURAN-2-CARBOXAMIDE

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

ZINC02881262 [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: 375.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.6±27.9 °C
Index of Refraction: 1.652
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.47
ACD/KOC (pH 5.5): 724.39
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.48
ACD/KOC (pH 7.4): 724.46
Polar Surface Area: 81 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 258.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.11E-010 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):  65.45
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -11.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3211
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   3.8380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2064
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1555
 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):  5.48E-008 Pa (4.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.7 
       Octanol/air (Koa) model:  37.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6096 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3106
      Log Koc:  3.492 

 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 = 1.058 (BCF = 11.43)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.649E+010  hours   (1.521E+009 days)
    Half-Life from Model Lake : 3.981E+011  hours   (1.659E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000671        2.3          1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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